N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide

C18H21N5O2 — CID 169489695

IUPACN-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide
SMILESCn1ccc(-c2cccc(NC(=O)C3CCC4NC(=O)NC4C3)c2)n1
InChIInChI=1S/C18H21N5O2/c1-23-8-7-14(22-23)11-3-2-4-13(9-11)19-17(24)12-5-6-15-16(10-12)21-18(25)20-15/h2-4,7-9,12,15-16H,5-6,10H2,1H3,(H,19,24)(H2,20,21,25)
InChIKeyZGHUBKDXEBIRSJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.88
Rot. Bonds3

About N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide

N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide (PubChem CID 169489695) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide
PubChem CID169489695
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide
SMILESCn1ccc(-c2cccc(NC(=O)C3CCC4NC(=O)NC4C3)c2)n1
InChIInChI=1S/C18H21N5O2/c1-23-8-7-14(22-23)11-3-2-4-13(9-11)19-17(24)12-5-6-15-16(10-12)21-18(25)20-15/h2-4,7-9,12,15-16H,5-6,10H2,1H3,(H,19,24)(H2,20,21,25)
InChIKeyZGHUBKDXEBIRSJ-UHFFFAOYSA-N
XLogP1.88
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide (CID 169489695) is N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide is Cn1ccc(-c2cccc(NC(=O)C3CCC4NC(=O)NC4C3)c2)n1.
What is the InChIKey of N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide?
The InChIKey is ZGHUBKDXEBIRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-23-8-7-14(22-23)11-3-2-4-13(9-11)19-17(24)12-5-6-15-16(10-12)21-18(25)20-15/h2-4,7-9,12,15-16H,5-6,10H2,1H3,(H,19,24)(H2,20,21,25).
What are the key properties of N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide?
N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-3-yl)phenyl]-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 169489695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).