3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid

C16H11ClN2O3 — CID 131955014

IUPAC3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n[nH]1
InChIInChI=1S/C16H11ClN2O3/c17-11-3-7-13(8-4-11)22-12-5-1-10(2-6-12)14-9-15(16(20)21)19-18-14/h1-9H,(H,18,19)(H,20,21)
InChIKeyJVPWNOBCYJMBRP-UHFFFAOYSA-N
MW314.73 g/mol
LogP4.22
Rot. Bonds4

About 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 131955014) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID131955014
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n[nH]1
InChIInChI=1S/C16H11ClN2O3/c17-11-3-7-13(8-4-11)22-12-5-1-10(2-6-12)14-9-15(16(20)21)19-18-14/h1-9H,(H,18,19)(H,20,21)
InChIKeyJVPWNOBCYJMBRP-UHFFFAOYSA-N
XLogP4.22
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
3-(4-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117399119
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
3-(4-bromophenyl)-N-(4-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030449
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445716
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030415
3-(4-chlorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 45030575
3-[4-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid (CID 131955014) is 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n[nH]1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is JVPWNOBCYJMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-11-3-7-13(8-4-11)22-12-5-1-10(2-6-12)14-9-15(16(20)21)19-18-14/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 131955014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).