N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide

C12H13N3O2 — CID 110467740

IUPACN-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=NNC(=O)C2)cc1
InChIInChI=1S/C12H13N3O2/c1-8-2-4-9(5-3-8)7-13-12(17)10-6-11(16)15-14-10/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyZEKUAFLNDUQUKV-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.49
Rot. Bonds3

About N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide

N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide (PubChem CID 110467740) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide
PubChem CID110467740
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC NameN-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESCc1ccc(CNC(=O)C2=NNC(=O)C2)cc1
InChIInChI=1S/C12H13N3O2/c1-8-2-4-9(5-3-8)7-13-12(17)10-6-11(16)15-14-10/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyZEKUAFLNDUQUKV-UHFFFAOYSA-N
XLogP0.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 3291050
N-benzyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 110467706
N-[[4-(dimethylamino)phenyl]methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 110467832
6-oxo-N-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110793824
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-[(4-cyclopentyloxyphenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110793798
N-[(4-methylphenyl)methyl]butanamide
CID 835678
5-oxo-N-pyridin-4-yl-1,4-dihydropyrazole-3-carboxamide
CID 110467687
N-[(4-methylphenyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 110698232
6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
CID 53367423
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
3,5-dihydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 103891536

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide (CID 110467740) is N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide is Cc1ccc(CNC(=O)C2=NNC(=O)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is ZEKUAFLNDUQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-2-4-9(5-3-8)7-13-12(17)10-6-11(16)15-14-10/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide?
N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-oxo-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 110467740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).