N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

C21H19ClFN5O2S — CID 22207109

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C21H19ClFN5O2S/c1-14-21(15(2)28(25-14)19-6-4-3-5-7-19)31(29,30)26-18-11-24-27(13-18)12-16-8-9-17(23)10-20(16)22/h3-11,13,26H,12H2,1-2H3
InChIKeyBBYYPCDGXRSWRF-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.33
Rot. Bonds6

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 22207109) has the molecular formula C21H19ClFN5O2S and a molecular weight of 459.93 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
PubChem CID22207109
Molecular FormulaC21H19ClFN5O2S
Molecular Weight459.93 g/mol
Exact Mass459.09
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C21H19ClFN5O2S/c1-14-21(15(2)28(25-14)19-6-4-3-5-7-19)31(29,30)26-18-11-24-27(13-18)12-16-8-9-17(23)10-20(16)22/h3-11,13,26H,12H2,1-2H3
InChIKeyBBYYPCDGXRSWRF-UHFFFAOYSA-N
XLogP4.33
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1-phenylpyrazole-4-sulfonamide
CID 22204607
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22207089
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
CID 17376645
N-(4-fluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773337
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22771888
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22203015
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 46887143
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477594
N-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 53076151

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (CID 22207109) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1cnn(Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is BBYYPCDGXRSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2S/c1-14-21(15(2)28(25-14)19-6-4-3-5-7-19)31(29,30)26-18-11-24-27(13-18)12-16-8-9-17(23)10-20(16)22/h3-11,13,26H,12H2,1-2H3.
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 459.93 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 22207109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).