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CAS 38858-95-6 3-(TERT-BUTYL)-4-NITRO-1H-PYRAZOLE molecular structure lightbox
CAS RN: 38858-95-6

3-(TERT-BUTYL)-4-NITRO-1H-PYRAZOLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250724 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS38858-95-6
  • Purity/Analytical Methods: >99.0%
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38858-95-6 / 5-tert-butyl-4-nitro-1H-pyrazole

Standard CAS: 38858-95-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38858-95-6
Multi CAS
Yes
Molecular Formula
C7H11N3O2
Molecular Weight
169.180000
Exact Mass
169.085127
InChI
InChI=1S/C7H11N3O2/c1-7(2,3)6-5(10(11)12)4-8-9-6/h4H,1-3H3,(H,8,9)
InChIKey
ZGZXLSKQZBZQOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.94
TPSA
71.82

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.61

Drug-likeness / Medicinal Chemistry

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

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