1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid

C17H16ClN3O3 — CID 15163363

IUPAC1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid
SMILESO=C1C=C(Nc2c(C(=O)O)cnn2Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H16ClN3O3/c18-12-6-4-11(5-7-12)10-21-16(15(9-19-21)17(23)24)20-13-2-1-3-14(22)8-13/h4-9,20H,1-3,10H2,(H,23,24)
InChIKeyBOXMWCSNGYZJJN-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.33
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid

1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid (PubChem CID 15163363) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid
PubChem CID15163363
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid
SMILESO=C1C=C(Nc2c(C(=O)O)cnn2Cc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H16ClN3O3/c18-12-6-4-11(5-7-12)10-21-16(15(9-19-21)17(23)24)20-13-2-1-3-14(22)8-13/h4-9,20H,1-3,10H2,(H,23,24)
InChIKeyBOXMWCSNGYZJJN-UHFFFAOYSA-N
XLogP3.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid (CID 15163363) is 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid is O=C1C=C(Nc2c(C(=O)O)cnn2Cc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid?
The InChIKey is BOXMWCSNGYZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-12-6-4-11(5-7-12)10-21-16(15(9-19-21)17(23)24)20-13-2-1-3-14(22)8-13/h4-9,20H,1-3,10H2,(H,23,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid has a molecular weight of 345.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-[(3-oxocyclohexen-1-yl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 15163363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).