4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid

C11H8ClN3O4 — CID 55037989

IUPAC4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)O)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O4/c1-6-9(12)10(11(16)17)13-14(6)7-3-2-4-8(5-7)15(18)19/h2-5H,1H3,(H,16,17)
InChIKeyNAWPHIXHBSENTP-UHFFFAOYSA-N
MW281.66 g/mol
LogP2.44
Rot. Bonds3

About 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid

4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 55037989) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID55037989
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
SMILESCc1c(Cl)c(C(=O)O)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O4/c1-6-9(12)10(11(16)17)13-14(6)7-3-2-4-8(5-7)15(18)19/h2-5H,1H3,(H,16,17)
InChIKeyNAWPHIXHBSENTP-UHFFFAOYSA-N
XLogP2.44
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.44
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

N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 55037987
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818685
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
4-chloro-5-methyl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 79194285
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
5-butyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
CID 82201056
4-[(Z)-2-(2-chloro-5-nitrophenyl)ethenyl]-5-cyano-1-(3-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126205077
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
3,5-dimethyl-N'-(3-nitrobenzoyl)-1-phenylpyrazole-4-carbohydrazide
CID 9033714

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid (CID 55037989) is 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid is Cc1c(Cl)c(C(=O)O)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is NAWPHIXHBSENTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c1-6-9(12)10(11(16)17)13-14(6)7-3-2-4-8(5-7)15(18)19/h2-5H,1H3,(H,16,17).
What are the key properties of 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid?
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 281.66 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 55037989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).