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CAS 1207431-89-7 5-ethoxy-4-iodo-1H-pyrazole molecular structure lightbox
CAS RN: 1207431-89-7

5-ethoxy-4-iodo-1H-pyrazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260501 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1207431-89-7
  • Purity/Analytical Methods: >99.0%
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1207431-89-7 / 5-ethoxy-4-iodo-1H-pyrazole

3-ethoxy-4-iodo-1h-pyrazole | 5-ethoxy-4-iodo-1H-pyrazole | SCHEMBL3263607

Standard CAS: 1207431-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207431-89-7
Multi CAS
No
Molecular Formula
C5H7IN2O
Molecular Weight
238.030000
Exact Mass
237.960310
SMILES
CCOC1=C(C=NN1)I
InChI
InChI=1S/C5H7IN2O/c1-2-9-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)
InChIKey
SVTJXLWTVXOXCR-UHFFFAOYSA-N
Synonyms
3-ethoxy-4-iodo-1h-pyrazole 5-ethoxy-4-iodo-1H-pyrazole SCHEMBL3263607 MFCD30002182 AKOS026716206

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.47
TPSA
37.91

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
1.5
Consensus LogP
1.39
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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