5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one

C21H22FN5O — CID 23581626

IUPAC5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(N)n[nH]c3-c3ccc(F)c(C)c3)ccc21
InChIInChI=1S/C21H22FN5O/c1-4-26-16-9-7-13(11-17(16)27(5-2)21(26)28)18-19(24-25-20(18)23)14-6-8-15(22)12(3)10-14/h6-11H,4-5H2,1-3H3,(H3,23,24,25)
InChIKeyHUTMBULBAPNMEI-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.93
Rot. Bonds4

About 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one

5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (PubChem CID 23581626) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
PubChem CID23581626
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(N)n[nH]c3-c3ccc(F)c(C)c3)ccc21
InChIInChI=1S/C21H22FN5O/c1-4-26-16-9-7-13(11-17(16)27(5-2)21(26)28)18-19(24-25-20(18)23)14-6-8-15(22)12(3)10-14/h6-11H,4-5H2,1-3H3,(H3,23,24,25)
InChIKeyHUTMBULBAPNMEI-UHFFFAOYSA-N
XLogP3.93
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (CID 23581626) is 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3c(N)n[nH]c3-c3ccc(F)c(C)c3)ccc21.
What is the InChIKey of 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The InChIKey is HUTMBULBAPNMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-4-26-16-9-7-13(11-17(16)27(5-2)21(26)28)18-19(24-25-20(18)23)14-6-8-15(22)12(3)10-14/h6-11H,4-5H2,1-3H3,(H3,23,24,25).
What are the key properties of 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 23581626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).