N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide

C18H17N5O3 — CID 46399431

IUPACN,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cnn1-c1ccccn1
InChIInChI=1S/C18H17N5O3/c1-13-15(11-20-22(13)17-9-5-6-10-19-17)18(24)21(2)12-14-7-3-4-8-16(14)23(25)26/h3-11H,12H2,1-2H3
InChIKeyOQQLIFQCNJMQEH-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.76
Rot. Bonds5

About N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide

N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide (PubChem CID 46399431) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
PubChem CID46399431
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cnn1-c1ccccn1
InChIInChI=1S/C18H17N5O3/c1-13-15(11-20-22(13)17-9-5-6-10-19-17)18(24)21(2)12-14-7-3-4-8-16(14)23(25)26/h3-11H,12H2,1-2H3
InChIKeyOQQLIFQCNJMQEH-UHFFFAOYSA-N
XLogP2.76
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413058
1-(3-chlorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413085
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
3-fluoro-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-4-carboxamide
CID 115645822
N-ethyl-5-methyl-N-phenyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 46481510
2-(2,5-dimethylpyrrol-1-yl)-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-3-carboxamide
CID 112820581
5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 10998462
2-(2-methoxyanilino)-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-3-carboxamide
CID 46412912
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 19458164
5-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-3-carboxamide
CID 63858698
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,5-dimethyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 157013558
N-tert-butyl-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 47166966

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide?
The IUPAC name of N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide (CID 46399431) is N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide is Cc1c(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cnn1-c1ccccn1.
What is the InChIKey of N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide?
The InChIKey is OQQLIFQCNJMQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-13-15(11-20-22(13)17-9-5-6-10-19-17)18(24)21(2)12-14-7-3-4-8-16(14)23(25)26/h3-11H,12H2,1-2H3.
What are the key properties of N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide?
N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 46399431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).