2-(3-phenylpropyl)pyrazole-3-carboxylic acid

C13H14N2O2 — CID 60780145

IUPAC2-(3-phenylpropyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCCc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-13(17)12-8-9-14-15(12)10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,16,17)
InChIKeyCLGWRLXZZGLSMW-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.21
Rot. Bonds5

About 2-(3-phenylpropyl)pyrazole-3-carboxylic acid

2-(3-phenylpropyl)pyrazole-3-carboxylic acid (PubChem CID 60780145) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(3-phenylpropyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylpropyl)pyrazole-3-carboxylic acid
PubChem CID60780145
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(3-phenylpropyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCCc1ccccc1
InChIInChI=1S/C13H14N2O2/c16-13(17)12-8-9-14-15(12)10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,16,17)
InChIKeyCLGWRLXZZGLSMW-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
2-[2-oxo-2-(2-phenylethylamino)ethyl]pyrazole-3-carboxylic acid
CID 19485535
2-(4,4,4-trifluorobutyl)pyrazole-3-carboxylic acid
CID 115514375
2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
2-propylpyrazole-3-carboxylic acid
CID 7017775
2-[2-(dibenzylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485670
2-(3-hydroxypropyl)pyrazole-3-carboxylic acid;3-pyrazol-1-ylpropan-1-ol
CID 165095014
2-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
CID 50896725
5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 113373689
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
2-(5-cyano-5-methylhexyl)pyrazole-3-carboxylic acid
CID 106713025
2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid
CID 19492142

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropyl)pyrazole-3-carboxylic acid?
The IUPAC name of 2-(3-phenylpropyl)pyrazole-3-carboxylic acid (CID 60780145) is 2-(3-phenylpropyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(3-phenylpropyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(3-phenylpropyl)pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropyl)pyrazole-3-carboxylic acid?
The InChIKey is CLGWRLXZZGLSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)12-8-9-14-15(12)10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,16,17).
What are the key properties of 2-(3-phenylpropyl)pyrazole-3-carboxylic acid?
2-(3-phenylpropyl)pyrazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 60780145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).