5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid

C13H14N2O2 — CID 11746440

IUPAC5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CCCc2ccccc2)[nH]n1
InChIInChI=1S/C13H14N2O2/c16-13(17)12-9-11(14-15-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17)
InChIKeyJDCXDGHZXKZHQL-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.28
Rot. Bonds5

About 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid

5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 11746440) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid
PubChem CID11746440
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CCCc2ccccc2)[nH]n1
InChIInChI=1S/C13H14N2O2/c16-13(17)12-9-11(14-15-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17)
InChIKeyJDCXDGHZXKZHQL-UHFFFAOYSA-N
XLogP2.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 78250
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CID 121025
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CID 646303
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CID 1399024
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CID 11830866
CID 11830866
CID 11041813
CID 11041813
CID 654171
CID 654171
CID 44441302
CID 44441302
CID 644585
CID 644585
CID 738819
CID 738819
CID 818267
CID 818267
CID 940540
CID 940540

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid (CID 11746440) is 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(CCCc2ccccc2)[nH]n1.
What is the InChIKey of 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is JDCXDGHZXKZHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)12-9-11(14-15-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid?
5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 11746440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).