1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide

C11H11N5O3 — CID 80868760

IUPAC1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide
SMILESCNc1cccc(-n2ccc(C(N)=O)n2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c1-13-7-3-2-4-9(10(7)16(18)19)15-6-5-8(14-15)11(12)17/h2-6,13H,1H3,(H2,12,17)
InChIKeyGYSZZDVVWNUZEB-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.92
Rot. Bonds4

About 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide

1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 80868760) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide
PubChem CID80868760
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide
SMILESCNc1cccc(-n2ccc(C(N)=O)n2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c1-13-7-3-2-4-9(10(7)16(18)19)15-6-5-8(14-15)11(12)17/h2-6,13H,1H3,(H2,12,17)
InChIKeyGYSZZDVVWNUZEB-UHFFFAOYSA-N
XLogP0.92
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
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-(2-aminophenyl)pyrazole-3-carboxamide
CID 43475524
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-methyl-2-nitroaniline
CID 80857180
1-(4-bromo-2-nitrophenyl)pyrazole-3-carboxamide
CID 64781002
N-(2-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
1-(2-acetyl-3-methoxyphenyl)pyrazole-3-carboxamide
CID 113388888
2-hydroxy-3-[3-(methylamino)-2-nitroanilino]propanamide
CID 106178862
N-methyl-2-nitro-3-thiomorpholin-4-ylaniline
CID 80764698
3-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775
N-methyl-2,3-dinitroaniline
CID 12620251
1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
CID 64782681
(3-imidazol-1-yl-2-nitrophenyl)hydrazine
CID 80901312
1-[2-[(1S)-1-aminopropyl]phenyl]pyrazole-3-carboxamide
CID 113358878

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide (CID 80868760) is 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide is CNc1cccc(-n2ccc(C(N)=O)n2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is GYSZZDVVWNUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-13-7-3-2-4-9(10(7)16(18)19)15-6-5-8(14-15)11(12)17/h2-6,13H,1H3,(H2,12,17).
What are the key properties of 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide?
1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-2-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 80868760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).