[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C21H23ClN4O2S — CID 68750484

IUPAC[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Sc2cccnc2)n(-c2ccccc2Cl)n1)NC(=O)O
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,3)18(24-20(27)28)11-14-12-19(29-15-7-6-10-23-13-15)26(25-14)17-9-5-4-8-16(17)22/h4-10,12-13,18,24H,11H2,1-3H3,(H,27,28)
InChIKeyYWSRTHPGZWTCKI-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.30
Rot. Bonds6

About [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68750484) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68750484
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Sc2cccnc2)n(-c2ccccc2Cl)n1)NC(=O)O
InChIInChI=1S/C21H23ClN4O2S/c1-21(2,3)18(24-20(27)28)11-14-12-19(29-15-7-6-10-23-13-15)26(25-14)17-9-5-4-8-16(17)22/h4-10,12-13,18,24H,11H2,1-3H3,(H,27,28)
InChIKeyYWSRTHPGZWTCKI-UHFFFAOYSA-N
XLogP5.30
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]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-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68750484) is [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(Sc2cccnc2)n(-c2ccccc2Cl)n1)NC(=O)O.
What is the InChIKey of [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is YWSRTHPGZWTCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-21(2,3)18(24-20(27)28)11-14-12-19(29-15-7-6-10-23-13-15)26(25-14)17-9-5-4-8-16(17)22/h4-10,12-13,18,24H,11H2,1-3H3,(H,27,28).
What are the key properties of [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 430.96 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68750484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).