2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid

C12H10ClN7O10 — CID 91555605

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C(C(=O)O)C(C(=O)O)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C12H10ClN7O10/c1-3-5(13)9(19(27)28)14-16(3)7(11(21)22)8(12(23)24)17-4(2)6(18(25)26)10(15-17)20(29)30/h7-8H,1-2H3,(H,21,22)(H,23,24)
InChIKeyNSLCIDUYCPQNGW-UHFFFAOYSA-N
MW447.70 g/mol
LogP1.03
Rot. Bonds8

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid (PubChem CID 91555605) has the molecular formula C12H10ClN7O10 and a molecular weight of 447.70 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid
PubChem CID91555605
Molecular FormulaC12H10ClN7O10
Molecular Weight447.70 g/mol
Exact Mass447.02
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C(C(=O)O)C(C(=O)O)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C
InChIInChI=1S/C12H10ClN7O10/c1-3-5(13)9(19(27)28)14-16(3)7(11(21)22)8(12(23)24)17-4(2)6(18(25)26)10(15-17)20(29)30/h7-8H,1-2H3,(H,21,22)(H,23,24)
InChIKeyNSLCIDUYCPQNGW-UHFFFAOYSA-N
XLogP1.03
TPSA239.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.70
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 86207988
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
N-(4-chloro-5-methyl-3-nitropyrazol-1-yl)propan-2-imine
CID 3091772
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-methylbutanoic acid
CID 86711673
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(3,4-dimethylphenyl)propan-1-one
CID 3907096

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid (CID 91555605) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid is Cc1c(Cl)c([N+](=O)[O-])nn1C(C(=O)O)C(C(=O)O)n1nc([N+](=O)[O-])c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid?
The InChIKey is NSLCIDUYCPQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN7O10/c1-3-5(13)9(19(27)28)14-16(3)7(11(21)22)8(12(23)24)17-4(2)6(18(25)26)10(15-17)20(29)30/h7-8H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid has a molecular weight of 447.70 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-3-(5-methyl-3,4-dinitropyrazol-1-yl)butanedioic acid is sourced from PubChem (CID 91555605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).