5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one

C21H22FN5O — CID 23581623

IUPAC5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
SMILESCc1ccc(F)c(-c2[nH]nc(N)c2-c2ccc3c(c2)n(C)c(=O)n3C(C)C)c1
InChIInChI=1S/C21H22FN5O/c1-11(2)27-16-8-6-13(10-17(16)26(4)21(27)28)18-19(24-25-20(18)23)14-9-12(3)5-7-15(14)22/h5-11H,1-4H3,(H3,23,24,25)
InChIKeyPNUDXTFJYREAON-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.01
Rot. Bonds3

About 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one

5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one (PubChem CID 23581623) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
PubChem CID23581623
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
SMILESCc1ccc(F)c(-c2[nH]nc(N)c2-c2ccc3c(c2)n(C)c(=O)n3C(C)C)c1
InChIInChI=1S/C21H22FN5O/c1-11(2)27-16-8-6-13(10-17(16)26(4)21(27)28)18-19(24-25-20(18)23)14-9-12(3)5-7-15(14)22/h5-11H,1-4H3,(H3,23,24,25)
InChIKeyPNUDXTFJYREAON-UHFFFAOYSA-N
XLogP4.01
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-fluoro-5-methylphenyl)-4-thiophen-2-yl-1H-pyrazol-3-amine
CID 62516545
5-(2-bromo-5-methylphenyl)-4-(4-chlorophenyl)-1H-pyrazol-3-amine
CID 81110725
5-[5-(2-fluorophenyl)-2-pyrazin-2-yl-1H-imidazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
CID 23581651
5-(2-fluoro-4-methylphenyl)-4-pyridin-4-yl-1H-pyrazol-3-amine
CID 80524485
5-(4-chloro-2-fluorophenyl)-4-(3-methylphenyl)-1H-pyrazol-3-amine
CID 62828722
1-(2,2-dimethylpropyl)-5-(2-fluoro-5-methylphenyl)-3-methylbenzimidazol-2-one
CID 56655807
4-(3-methylphenyl)-5-(4-methylphenyl)-1H-pyrazol-3-amine
CID 62829235
N-[5-(4-fluorophenyl)-4-(3-methyl-2-oxo-1-propan-2-ylbenzimidazol-5-yl)-1H-imidazol-2-yl]-2-methylpropanamide
CID 23581768
5-(2-bromo-5-fluorophenyl)-4-(4-methylphenyl)-1H-pyrazol-3-amine
CID 62830309
4-(3,4-difluorophenyl)-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-amine
CID 10686967
5-(2-fluoro-5-methylphenyl)-1H-1,2,4-triazol-3-amine
CID 62516530
5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
CID 23581625

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one (CID 23581623) is 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one is Cc1ccc(F)c(-c2[nH]nc(N)c2-c2ccc3c(c2)n(C)c(=O)n3C(C)C)c1.
What is the InChIKey of 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one?
The InChIKey is PNUDXTFJYREAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-11(2)27-16-8-6-13(10-17(16)26(4)21(27)28)18-19(24-25-20(18)23)14-9-12(3)5-7-15(14)22/h5-11H,1-4H3,(H3,23,24,25).
What are the key properties of 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one?
5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one has a molecular weight of 379.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 23581623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).