1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid

C8H11N3O4 — CID 11020225

IUPAC1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1c([N+](=O)[O-])c(C(=O)O)nn1C
InChIInChI=1S/C8H11N3O4/c1-3-4-5-7(11(14)15)6(8(12)13)9-10(5)2/h3-4H2,1-2H3,(H,12,13)
InChIKeyQBLDBZSMOABVNB-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.98
Rot. Bonds4

About 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid

1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid (PubChem CID 11020225) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid
PubChem CID11020225
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1c([N+](=O)[O-])c(C(=O)O)nn1C
InChIInChI=1S/C8H11N3O4/c1-3-4-5-7(11(14)15)6(8(12)13)9-10(5)2/h3-4H2,1-2H3,(H,12,13)
InChIKeyQBLDBZSMOABVNB-UHFFFAOYSA-N
XLogP0.98
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.98
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

1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 1229771
1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 1229760
1-Ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 10465354
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 16780612
1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
CID 2754500
Ethyl 2-methyl-4-nitro-5-propylpyrazole-3-carboxylate
CID 1381944
3-Methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
CID 22281648
2-Methyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-3-carboxylic acid
CID 88937737
Methyl 2-methyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-3-carboxylate
CID 88937818
4-Amino-2-(difluoromethyl)-5-ethylpyrazole-3-carboxylic acid
CID 135370759
4-Amino-3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
CID 28063401
5-Methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 19622812

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid (CID 11020225) is 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid is CCCc1c([N+](=O)[O-])c(C(=O)O)nn1C.
What is the InChIKey of 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid?
The InChIKey is QBLDBZSMOABVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-4-5-7(11(14)15)6(8(12)13)9-10(5)2/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid?
1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11020225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).