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

C25H31N5O — CID 142168745

IUPAC5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc2c(c1)n(CC)c(=O)n2CC
InChIInChI=1S/C25H31N5O/c1-5-8-14-26-24-22(23(27-28-24)19-11-9-10-17(4)15-19)18-12-13-20-21(16-18)30(7-3)25(31)29(20)6-2/h9-13,15-16H,5-8,14H2,1-4H3,(H2,26,27,28)
InChIKeyJRTNDEAWTUPGNJ-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.42
Rot. Bonds8

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

5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (PubChem CID 142168745) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
PubChem CID142168745
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
SMILESCCCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc2c(c1)n(CC)c(=O)n2CC
InChIInChI=1S/C25H31N5O/c1-5-8-14-26-24-22(23(27-28-24)19-11-9-10-17(4)15-19)18-12-13-20-21(16-18)30(7-3)25(31)29(20)6-2/h9-13,15-16H,5-8,14H2,1-4H3,(H2,26,27,28)
InChIKeyJRTNDEAWTUPGNJ-UHFFFAOYSA-N
XLogP5.42
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-5-[5-(3-methylphenyl)-1H-pyrazol-4-yl]benzimidazol-2-one
CID 22063925
1,3-diethyl-5-[4-(3-methylphenyl)-1H-imidazol-5-yl]benzimidazol-2-one
CID 22063936
5-[2-amino-4-(3-methylphenyl)-1H-imidazol-5-yl]-1,3-diethylbenzimidazol-2-one
CID 23581594
5-[3-amino-5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one
CID 23581625
1-cyclopentyl-5-[3-[2-(dimethylamino)ethylamino]-5-(3-methylphenyl)-1H-pyrazol-4-yl]-3-methylbenzimidazol-2-one
CID 23581471
1,3-diethyl-5-[2-(3-methylphenyl)-3-pyridinyl]benzimidazol-2-one
CID 23647076
1,3-diethyl-5-[3-(3-methylphenyl)-1-prop-2-enylpyrazol-4-yl]benzimidazol-2-one
CID 22063941
N-(2-aminoethyl)-2-[4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetamide
CID 23581727
1,3-diethyl-5-[3-(3-methylazetidin-3-yl)-5-(3-methylphenyl)imidazol-4-yl]benzimidazol-2-one
CID 23581363
2-[5-amino-4-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-(3-methylphenyl)pyrazol-1-yl]acetic acid
CID 22063829
N-[5-[3-(but-3-enylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-2-[ethyl(methyl)amino]phenyl]-N-ethylformamide
CID 142168727
1,3-diethyl-5-[1-[2-(2-methoxyethylamino)ethyl]-5-(3-methylphenyl)pyrazol-4-yl]benzimidazol-2-one
CID 22063802

Frequently Asked Questions

What is the IUPAC name of 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one (CID 142168745) is 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is CCCCNc1n[nH]c(-c2cccc(C)c2)c1-c1ccc2c(c1)n(CC)c(=O)n2CC.
What is the InChIKey of 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
The InChIKey is JRTNDEAWTUPGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-5-8-14-26-24-22(23(27-28-24)19-11-9-10-17(4)15-19)18-12-13-20-21(16-18)30(7-3)25(31)29(20)6-2/h9-13,15-16H,5-8,14H2,1-4H3,(H2,26,27,28).
What are the key properties of 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one?
5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one has a molecular weight of 417.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(butylamino)-5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 142168745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).