1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one

C18H22N6O2 — CID 166276876

IUPAC1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one
SMILESCn1c(=O)n(CCC(=O)N2CCNCC2c2cn[nH]c2)c2ccccc21
InChIInChI=1S/C18H22N6O2/c1-22-14-4-2-3-5-15(14)24(18(22)26)8-6-17(25)23-9-7-19-12-16(23)13-10-20-21-11-13/h2-5,10-11,16,19H,6-9,12H2,1H3,(H,20,21)
InChIKeyCRMITCGBQOYNKD-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.63
Rot. Bonds4

About 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one

1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one (PubChem CID 166276876) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one
PubChem CID166276876
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one
SMILESCn1c(=O)n(CCC(=O)N2CCNCC2c2cn[nH]c2)c2ccccc21
InChIInChI=1S/C18H22N6O2/c1-22-14-4-2-3-5-15(14)24(18(22)26)8-6-17(25)23-9-7-19-12-16(23)13-10-20-21-11-13/h2-5,10-11,16,19H,6-9,12H2,1H3,(H,20,21)
InChIKeyCRMITCGBQOYNKD-UHFFFAOYSA-N
XLogP0.63
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 120879868
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120738248
1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
CID 120995124
4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
1-methyl-3-[3-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 136515688
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119451933
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
(2R,3R)-2-methyl-1-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 122115197
3-(2-ethylimidazol-1-yl)-1-[(2S)-2-phenylpiperazin-1-yl]propan-1-one
CID 124954504
2,2-dimethyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]propanamide
CID 120731122
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one (CID 166276876) is 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one is Cn1c(=O)n(CCC(=O)N2CCNCC2c2cn[nH]c2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one?
The InChIKey is CRMITCGBQOYNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-22-14-4-2-3-5-15(14)24(18(22)26)8-6-17(25)23-9-7-19-12-16(23)13-10-20-21-11-13/h2-5,10-11,16,19H,6-9,12H2,1H3,(H,20,21).
What are the key properties of 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one?
1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one has a molecular weight of 354.41 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-oxo-3-[2-(1H-pyrazol-4-yl)piperazin-1-yl]propyl]benzimidazol-2-one is sourced from PubChem (CID 166276876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).