2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide

C17H16N6O3 — CID 133449076

IUPAC2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
SMILESCn1cc(CNc2ncc([N+](=O)[O-])cc2C(N)=O)c(-c2ccccc2)n1
InChIInChI=1S/C17H16N6O3/c1-22-10-12(15(21-22)11-5-3-2-4-6-11)8-19-17-14(16(18)24)7-13(9-20-17)23(25)26/h2-7,9-10H,8H2,1H3,(H2,18,24)(H,19,20)
InChIKeyQRQHOCSZATZDDJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.10
Rot. Bonds6

About 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide

2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide (PubChem CID 133449076) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
PubChem CID133449076
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
SMILESCn1cc(CNc2ncc([N+](=O)[O-])cc2C(N)=O)c(-c2ccccc2)n1
InChIInChI=1S/C17H16N6O3/c1-22-10-12(15(21-22)11-5-3-2-4-6-11)8-19-17-14(16(18)24)7-13(9-20-17)23(25)26/h2-7,9-10H,8H2,1H3,(H2,18,24)(H,19,20)
InChIKeyQRQHOCSZATZDDJ-UHFFFAOYSA-N
XLogP2.10
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
5-chloro-6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridine-3-carboxamide
CID 133449160
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridazine-3-carboxamide
CID 133449091
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133296638
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide (CID 133449076) is 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide is Cn1cc(CNc2ncc([N+](=O)[O-])cc2C(N)=O)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide?
The InChIKey is QRQHOCSZATZDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-22-10-12(15(21-22)11-5-3-2-4-6-11)8-19-17-14(16(18)24)7-13(9-20-17)23(25)26/h2-7,9-10H,8H2,1H3,(H2,18,24)(H,19,20).
What are the key properties of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide?
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 133449076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).