3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid

C10H11N5O4 — CID 103080478

IUPAC3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2nn(C)cc2[N+](=O)[O-])c(C)c1C(=O)O
InChIInChI=1S/C10H11N5O4/c1-5-8(10(16)17)6(2)14(11-5)9-7(15(18)19)4-13(3)12-9/h4H,1-3H3,(H,16,17)
InChIKeyRNENCHNFYCDQPO-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.83
Rot. Bonds3

About 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid

3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid (PubChem CID 103080478) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid
PubChem CID103080478
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid
SMILESCc1nn(-c2nn(C)cc2[N+](=O)[O-])c(C)c1C(=O)O
InChIInChI=1S/C10H11N5O4/c1-5-8(10(16)17)6(2)14(11-5)9-7(15(18)19)4-13(3)12-9/h4H,1-3H3,(H,16,17)
InChIKeyRNENCHNFYCDQPO-UHFFFAOYSA-N
XLogP0.83
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
3,5-dimethyl-1-(4-methyl-3-oxopyrazin-2-yl)pyrazole-4-carboxylic acid
CID 62940986
1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 103079316
1-methyl-3-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 103080568
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
1-(5-chloro-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 79733363
1-(1H-indazol-3-yl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 13349347

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid (CID 103080478) is 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid is Cc1nn(-c2nn(C)cc2[N+](=O)[O-])c(C)c1C(=O)O.
What is the InChIKey of 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid?
The InChIKey is RNENCHNFYCDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-5-8(10(16)17)6(2)14(11-5)9-7(15(18)19)4-13(3)12-9/h4H,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid?
3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(1-methyl-4-nitropyrazol-3-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 103080478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).