1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide

C18H22ClN5O2S — CID 86934825

IUPAC1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C18H22ClN5O2S/c1-12-17(13(2)24(21-12)18(3,4)5)27(25,26)22-15-9-6-8-14(19)16(15)23-11-7-10-20-23/h6-11,22H,1-5H3
InChIKeyYMAAJDNZSMAYHU-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.89
Rot. Bonds4

About 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86934825) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86934825
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(Cl)c1-n1cccn1
InChIInChI=1S/C18H22ClN5O2S/c1-12-17(13(2)24(21-12)18(3,4)5)27(25,26)22-15-9-6-8-14(19)16(15)23-11-7-10-20-23/h6-11,22H,1-5H3
InChIKeyYMAAJDNZSMAYHU-UHFFFAOYSA-N
XLogP3.89
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide 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-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 86934825) is 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1cccc(Cl)c1-n1cccn1.
What is the InChIKey of 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is YMAAJDNZSMAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-12-17(13(2)24(21-12)18(3,4)5)27(25,26)22-15-9-6-8-14(19)16(15)23-11-7-10-20-23/h6-11,22H,1-5H3.
What are the key properties of 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 407.93 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86934825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).