[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C21H22ClFN4O2S — CID 68745633

IUPAC[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)C(=O)O
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,3)13-26(20(28)29)12-15-10-19(30-16-5-4-8-24-11-16)27(25-15)18-9-14(23)6-7-17(18)22/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyFHZLHUCMEGHWPD-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.74
Rot. Bonds6

About [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68745633) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68745633
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)C(=O)O
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,3)13-26(20(28)29)12-15-10-19(30-16-5-4-8-24-11-16)27(25-15)18-9-14(23)6-7-17(18)22/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyFHZLHUCMEGHWPD-UHFFFAOYSA-N
XLogP5.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68745633) is [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)C(=O)O.
What is the InChIKey of [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is FHZLHUCMEGHWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-21(2,3)13-26(20(28)29)12-15-10-19(30-16-5-4-8-24-11-16)27(25-15)18-9-14(23)6-7-17(18)22/h4-11H,12-13H2,1-3H3,(H,28,29).
What are the key properties of [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 448.95 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68745633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).