1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

C18H14ClN3O4 — CID 3748516

IUPAC1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c1-2-15-16(18(23)24)17(11-4-3-5-14(10-11)22(25)26)20-21(15)13-8-6-12(19)7-9-13/h3-10H,2H2,1H3,(H,23,24)
InChIKeyXMXPVEVJXFITJN-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 3748516) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID3748516
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c1-2-15-16(18(23)24)17(11-4-3-5-14(10-11)22(25)26)20-21(15)13-8-6-12(19)7-9-13/h3-10H,2H2,1H3,(H,23,24)
InChIKeyXMXPVEVJXFITJN-UHFFFAOYSA-N
XLogP4.36
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.36
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-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283
3-(3,5-dichlorophenyl)-5-ethyl-1-phenylpyrazole-4-carboxylic acid
CID 3846496
1-(3-chlorophenyl)-3-(4-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 101091516
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3287725
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3866380
3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978
4-ethyl-6-(3-nitrophenyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10427877
1-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3768731
2-(4-chlorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-4H-pyrimidine-5-carboxylic acid
CID 70457649
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid (CID 3748516) is 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is XMXPVEVJXFITJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-2-15-16(18(23)24)17(11-4-3-5-14(10-11)22(25)26)20-21(15)13-8-6-12(19)7-9-13/h3-10H,2H2,1H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 371.78 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3748516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).