3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid

C13H9ClN4O2 — CID 117466352

IUPAC3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-n3cccn3)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H9ClN4O2/c14-9-6-8(10-7-11(13(19)20)17-16-10)2-3-12(9)18-5-1-4-15-18/h1-7H,(H,16,17)(H,19,20)
InChIKeyMZKBCQJCUGBPBE-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.61
Rot. Bonds3

About 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117466352) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117466352
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-n3cccn3)c(Cl)c2)n[nH]1
InChIInChI=1S/C13H9ClN4O2/c14-9-6-8(10-7-11(13(19)20)17-16-10)2-3-12(9)18-5-1-4-15-18/h1-7H,(H,16,17)(H,19,20)
InChIKeyMZKBCQJCUGBPBE-UHFFFAOYSA-N
XLogP2.61
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 115003623
3-(3-chloro-4-morpholin-4-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117492632
3-(3-chloro-4-pyrazol-1-ylphenyl)-1,2-oxazol-5-amine
CID 117406065
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691
3-(3,4-dichlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 19515586
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014
3-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxamide
CID 64523056
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
1-(2-chloro-4-propan-2-ylphenyl)pyrazole
CID 138661009
3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117373000
3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
CID 117416193

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117466352) is 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(-n3cccn3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is MZKBCQJCUGBPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-9-6-8(10-7-11(13(19)20)17-16-10)2-3-12(9)18-5-1-4-15-18/h1-7H,(H,16,17)(H,19,20).
What are the key properties of 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 288.69 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117466352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).