N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide

C12H13N3O2 — CID 112513822

IUPACN-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C12H13N3O2/c1-15(8-9-5-3-2-4-6-9)12(17)10-7-11(16)14-13-10/h2-7H,8H2,1H3,(H2,13,14,16)
InChIKeyKACHAVKRCPBSMD-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.98
Rot. Bonds3

About N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide

N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide (PubChem CID 112513822) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
PubChem CID112513822
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC NameN-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C12H13N3O2/c1-15(8-9-5-3-2-4-6-9)12(17)10-7-11(16)14-13-10/h2-7H,8H2,1H3,(H2,13,14,16)
InChIKeyKACHAVKRCPBSMD-UHFFFAOYSA-N
XLogP0.98
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3,5-diamino-N-benzyl-N-methylbenzamide
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CID 51046454
N-benzyl-N,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 110851115
N-[(3-chlorophenyl)methyl]-N-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 107261420
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The IUPAC name of N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide (CID 112513822) is N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide is CN(Cc1ccccc1)C(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The InChIKey is KACHAVKRCPBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15(8-9-5-3-2-4-6-9)12(17)10-7-11(16)14-13-10/h2-7H,8H2,1H3,(H2,13,14,16).
What are the key properties of N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-5-oxo-1,2-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 112513822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).