1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide

C11H14N4O3 — CID 19577196

IUPAC1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide
SMILESC=CCN(CC=C)C(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C11H14N4O3/c1-4-6-14(7-5-2)11(16)10-9(15(17)18)8-12-13(10)3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyMBJCTKZSMKLKQQ-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.14
Rot. Bonds6

About 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide

1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide (PubChem CID 19577196) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide
PubChem CID19577196
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide
SMILESC=CCN(CC=C)C(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C11H14N4O3/c1-4-6-14(7-5-2)11(16)10-9(15(17)18)8-12-13(10)3/h4-5,8H,1-2,6-7H2,3H3
InChIKeyMBJCTKZSMKLKQQ-UHFFFAOYSA-N
XLogP1.14
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
1-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19282125
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide
CID 75396020
2-hydroxy-3-nitro-N,N-bis(prop-2-enyl)benzamide
CID 103800385
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
1-methyl-N-(2-morpholin-4-ylethyl)-4-nitropyrazole-5-carboxamide
CID 19478535
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
CID 19478382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide (CID 19577196) is 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide is C=CCN(CC=C)C(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide?
The InChIKey is MBJCTKZSMKLKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-4-6-14(7-5-2)11(16)10-9(15(17)18)8-12-13(10)3/h4-5,8H,1-2,6-7H2,3H3.
What are the key properties of 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide?
1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide has a molecular weight of 250.26 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19577196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).