1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide

C8H12N4O3 — CID 19263922

IUPAC1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-5(2)9-8(13)7-6(12(14)15)4-11(3)10-7/h4-5H,1-3H3,(H,9,13)
InChIKeyYXHYGAUKIDAYJY-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.47
Rot. Bonds3

About 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide

1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 19263922) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID19263922
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-5(2)9-8(13)7-6(12(14)15)4-11(3)10-7/h4-5H,1-3H3,(H,9,13)
InChIKeyYXHYGAUKIDAYJY-UHFFFAOYSA-N
XLogP0.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 75395693
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120688462
3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120686590
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide (CID 19263922) is 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide is CC(C)NC(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YXHYGAUKIDAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(2)9-8(13)7-6(12(14)15)4-11(3)10-7/h4-5H,1-3H3,(H,9,13).
What are the key properties of 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide?
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 212.21 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 19263922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).