5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one

C22H22F3N5O — CID 23581625

IUPAC5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(N)n[nH]c3-c3cc(C)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H22F3N5O/c1-4-29-16-7-6-13(11-17(16)30(5-2)21(29)31)18-19(27-28-20(18)26)14-8-12(3)9-15(10-14)22(23,24)25/h6-11H,4-5H2,1-3H3,(H3,26,27,28)
InChIKeyUMGPZBNZDQKIBX-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.81
Rot. Bonds4

About 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one

5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (PubChem CID 23581625) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
PubChem CID23581625
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(-c3c(N)n[nH]c3-c3cc(C)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C22H22F3N5O/c1-4-29-16-7-6-13(11-17(16)30(5-2)21(29)31)18-19(27-28-20(18)26)14-8-12(3)9-15(10-14)22(23,24)25/h6-11H,4-5H2,1-3H3,(H3,26,27,28)
InChIKeyUMGPZBNZDQKIBX-UHFFFAOYSA-N
XLogP4.81
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
CID 142168745
5-[2-amino-4-(3-methylphenyl)-1H-imidazol-5-yl]-1,3-diethylbenzimidazol-2-one
CID 23581594
1,3-diethyl-5-[5-(3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
CID 22063925
4-(3-methylphenyl)-5-(4-methylphenyl)-1H-pyrazol-3-amine
CID 62829235
1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
CID 22063936
1,3-diethyl-5-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
CID 23581364
4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1H-pyrazol-3-amine
CID 63525572
4-[1-(4-methylphenyl)tetrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 135889222
2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid
CID 22063829
5-[3-amino-5-(2-fluoro-5-methylphenyl)-1H-pyrazol-4-yl]-3-methyl-1-propan-2-ylbenzimidazol-2-one
CID 23581623
1,3-diethyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-2-one
CID 23647076
5-(3-bromo-5-methylphenyl)-4-pyridin-4-yl-1H-pyrazol-3-amine
CID 104853091

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (CID 23581625) is 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is CCn1c(=O)n(CC)c2cc(-c3c(N)n[nH]c3-c3cc(C)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The InChIKey is UMGPZBNZDQKIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-4-29-16-7-6-13(11-17(16)30(5-2)21(29)31)18-19(27-28-20(18)26)14-8-12(3)9-15(10-14)22(23,24)25/h6-11H,4-5H2,1-3H3,(H3,26,27,28).
What are the key properties of 5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one has a molecular weight of 429.45 g/mol, XLogP of 4.81, 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-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 23581625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).