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CAS 220368-29-6 1-(4-Chlorophenyl)-3-[(2-nitrophenyl)methoxy]-1H-pyrazole molecular structure lightbox
CAS RN: 220368-29-6

1-(4-Chlorophenyl)-3-[(2-nitrophenyl)methoxy]-1H-pyrazole

  • Product code: SSC-106002
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 220368-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

220368-29-6 / 1-(4-chlorophenyl)-3-[(2-nitrophenyl)methoxy]pyrazole

Standard CAS: 220368-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220368-29-6
Multi CAS
No
Molecular Formula
C16H12ClN3O3
Molecular Weight
329.740000
Exact Mass
329.056719
SMILES
C1=CC=C(C(=C1)COC2=NN(C=C2)C3=CC=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClN3O3/c17-13-5-7-14(8-6-13)19-10-9-16(18-19)23-11-12-3-1-2-4-15(12)20(21)22/h1-10H,11H2
InChIKey
UITWYQJNAOKGNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
86
TPSA
70.19

LogP / Solubility

WLOGP
4.01
MLOGP
3.55
XLogP3
4.1
Consensus LogP
3.89
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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