1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate

C9H12N3O4- — CID 7174454

IUPAC1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
SMILESCC(C)Cc1nn(C)c(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-5(2)4-6-7(12(15)16)8(9(13)14)11(3)10-6/h5H,4H2,1-3H3,(H,13,14)/p-1
InChIKeyGIYYGHMYUNYGKY-UHFFFAOYSA-M
MW226.21 g/mol
LogP-0.11
Rot. Bonds4

About 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate

1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate (PubChem CID 7174454) has the molecular formula C9H12N3O4- and a molecular weight of 226.21 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
PubChem CID7174454
Molecular FormulaC9H12N3O4-
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
SMILESCC(C)Cc1nn(C)c(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-5(2)4-6-7(12(15)16)8(9(13)14)11(3)10-6/h5H,4H2,1-3H3,(H,13,14)/p-1
InChIKeyGIYYGHMYUNYGKY-UHFFFAOYSA-M
XLogP-0.11
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.11
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-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid
CID 11266947
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
CID 10060546
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carbaldehyde
CID 83912887
1-methyl-5-(2-methylpropyl)-4-nitrotriazole
CID 69382545

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate (CID 7174454) is 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate is CC(C)Cc1nn(C)c(C(=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate?
The InChIKey is GIYYGHMYUNYGKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N3O4/c1-5(2)4-6-7(12(15)16)8(9(13)14)11(3)10-6/h5H,4H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate?
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate has a molecular weight of 226.21 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate is sourced from PubChem (CID 7174454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).