N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide

C21H20FN7O3S — CID 66854826

IUPACN-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(-c3nn[nH]n3)c2)n(C)n1
InChIInChI=1S/C21H20FN7O3S/c1-13-8-19(28(2)25-13)21(30)29(12-14-4-6-18(7-5-14)33(3,31)32)17-10-15(9-16(22)11-17)20-23-26-27-24-20/h4-11H,12H2,1-3H3,(H,23,24,26,27)
InChIKeyKNGQKQOKBGMPCX-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.30
Rot. Bonds6

About N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide

N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide (PubChem CID 66854826) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide
PubChem CID66854826
Molecular FormulaC21H20FN7O3S
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC NameN-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(-c3nn[nH]n3)c2)n(C)n1
InChIInChI=1S/C21H20FN7O3S/c1-13-8-19(28(2)25-13)21(30)29(12-14-4-6-18(7-5-14)33(3,31)32)17-10-15(9-16(22)11-17)20-23-26-27-24-20/h4-11H,12H2,1-3H3,(H,23,24,26,27)
InChIKeyKNGQKQOKBGMPCX-UHFFFAOYSA-N
XLogP2.30
TPSA126.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide 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 N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide (CID 66854826) is N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(-c3nn[nH]n3)c2)n(C)n1.
What is the InChIKey of N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is KNGQKQOKBGMPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-13-8-19(28(2)25-13)21(30)29(12-14-4-6-18(7-5-14)33(3,31)32)17-10-15(9-16(22)11-17)20-23-26-27-24-20/h4-11H,12H2,1-3H3,(H,23,24,26,27).
What are the key properties of N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide?
N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 66854826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).