2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid

C16H16N2O2 — CID 21400834

IUPAC2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(c2cc(-c3ccccc3)n[nH]2)CCCC1
InChIInChI=1S/C16H16N2O2/c19-16(20)13-9-5-4-8-12(13)15-10-14(17-18-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)(H,19,20)
InChIKeyZCSMIMLOSAOVRB-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.49
Rot. Bonds3

About 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid

2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid (PubChem CID 21400834) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid
PubChem CID21400834
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(c2cc(-c3ccccc3)n[nH]2)CCCC1
InChIInChI=1S/C16H16N2O2/c19-16(20)13-9-5-4-8-12(13)15-10-14(17-18-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)(H,19,20)
InChIKeyZCSMIMLOSAOVRB-UHFFFAOYSA-N
XLogP3.49
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid (CID 21400834) is 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid is O=C(O)C1=C(c2cc(-c3ccccc3)n[nH]2)CCCC1.
What is the InChIKey of 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid?
The InChIKey is ZCSMIMLOSAOVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-16(20)13-9-5-4-8-12(13)15-10-14(17-18-15)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid?
2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1H-pyrazol-5-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 21400834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).