1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate

C8H10N3O4- — CID 7174458

IUPAC1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)c1nn(C)c(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-4(2)5-6(11(14)15)7(8(12)13)10(3)9-5/h4H,1-3H3,(H,12,13)/p-1
InChIKeyXHKULFSSKNIRKB-UHFFFAOYSA-M
MW212.18 g/mol
LogP-0.18
Rot. Bonds3

About 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate

1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 7174458) has the molecular formula C8H10N3O4- and a molecular weight of 212.18 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID7174458
Molecular FormulaC8H10N3O4-
Molecular Weight212.18 g/mol
Exact Mass212.07
IUPAC Name1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
SMILESCC(C)c1nn(C)c(C(=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-4(2)5-6(11(14)15)7(8(12)13)10(3)9-5/h4H,1-3H3,(H,12,13)/p-1
InChIKeyXHKULFSSKNIRKB-UHFFFAOYSA-M
XLogP-0.18
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 5-0.18
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-carboxamide
CID 45097304
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
CID 7174454
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidine-3-carboxylic acid
CID 66019711
2-[methyl-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanol
CID 66019201
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66012343
4-methyl-2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentanoic acid
CID 104571756
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
CID 66017843
3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
CID 66018039

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate (CID 7174458) is 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate is CC(C)c1nn(C)c(C(=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is XHKULFSSKNIRKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O4/c1-4(2)5-6(11(14)15)7(8(12)13)10(3)9-5/h4H,1-3H3,(H,12,13)/p-1.
What are the key properties of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate?
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 212.18 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 7174458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).