N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide

C22H22FN5O — CID 112820972

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCC(C)CC(NC(=O)c1ccn(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22FN5O/c1-14(2)13-20(21-24-17-5-3-4-6-18(17)25-21)26-22(29)19-11-12-28(27-19)16-9-7-15(23)8-10-16/h3-12,14,20H,13H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyAEFIIYRCMQNULW-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.40
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 112820972) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID112820972
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCC(C)CC(NC(=O)c1ccn(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22FN5O/c1-14(2)13-20(21-24-17-5-3-4-6-18(17)25-21)26-22(29)19-11-12-28(27-19)16-9-7-15(23)8-10-16/h3-12,14,20H,13H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyAEFIIYRCMQNULW-UHFFFAOYSA-N
XLogP4.40
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-bromo-4-fluorobenzamide
CID 55430385
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-fluoro-2-(tetrazol-1-yl)benzamide
CID 91821012
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 112798367
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(tetrazol-1-yl)benzamide
CID 27448142
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4,5-dimethylthiophene-2-carboxamide
CID 112798359
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
CID 27448120
2-(2-aminoethyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120640550
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55939663
1-(4-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 43071731
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 112820972) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide is CC(C)CC(NC(=O)c1ccn(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is AEFIIYRCMQNULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-14(2)13-20(21-24-17-5-3-4-6-18(17)25-21)26-22(29)19-11-12-28(27-19)16-9-7-15(23)8-10-16/h3-12,14,20H,13H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 112820972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).