N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide

C21H27N5O3 — CID 70728301

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1
InChIInChI=1S/C21H27N5O3/c1-12-17(13(2)25-24-12)9-10-22-20(28)14-3-8-19-18(11-14)23-21(29)26(19)15-4-6-16(27)7-5-15/h3,8,11,15-16,27H,4-7,9-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)
InChIKeyHHGDLGPEFUQFFE-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.12
Rot. Bonds5

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 70728301) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID70728301
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCc1n[nH]c(C)c1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1
InChIInChI=1S/C21H27N5O3/c1-12-17(13(2)25-24-12)9-10-22-20(28)14-3-8-19-18(11-14)23-21(29)26(19)15-4-6-16(27)7-5-15/h3,8,11,15-16,27H,4-7,9-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)
InChIKeyHHGDLGPEFUQFFE-UHFFFAOYSA-N
XLogP2.12
TPSA115.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-hydroxycyclohexyl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 70780487
1-(4-hydroxycyclohexyl)-N-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-5-carboxamide
CID 70771286
1-(4-hydroxycyclohexyl)-2-oxo-N-(3-pyridin-2-ylpropyl)-3H-benzimidazole-5-carboxamide
CID 119060915
1-(4-hydroxycyclohexyl)-N-methyl-2-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 70752306
1-cyclopropyl-N-[5-(3-methylbutyl)-1H-pyrazol-3-yl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 167786474
1-(4-hydroxycyclohexyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70710905
1-(4-hydroxycyclohexyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70771618
methyl 1-cyclopropyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 83415039
N-(5-butyl-1H-pyrazol-3-yl)-1-cyclopentyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 154833521
3-cyclopropyl-6-[2-(methylamino)acetyl]-1H-benzimidazol-2-one
CID 117365069
1-cyclopentyl-2-oxo-N-(2-piperazin-1-ylethyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 119448652
N,1-dicyclohexyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 3232123

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide (CID 70728301) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide is Cc1n[nH]c(C)c1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is HHGDLGPEFUQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-12-17(13(2)25-24-12)9-10-22-20(28)14-3-8-19-18(11-14)23-21(29)26(19)15-4-6-16(27)7-5-15/h3,8,11,15-16,27H,4-7,9-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-hydroxycyclohexyl)-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70728301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).