(3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid

C17H22N2O2 — CID 139090846

IUPAC(3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid
SMILESCCCCc1cc(-c2ccccc2)n([C@@H](C)CC(=O)O)n1
InChIInChI=1S/C17H22N2O2/c1-3-4-10-15-12-16(14-8-6-5-7-9-14)19(18-15)13(2)11-17(20)21/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyPVDXFUFEXPOEQS-ZDUSSCGKSA-N
MW286.37 g/mol
LogP3.93
Rot. Bonds7

About (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid

(3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid (PubChem CID 139090846) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid
PubChem CID139090846
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid
SMILESCCCCc1cc(-c2ccccc2)n([C@@H](C)CC(=O)O)n1
InChIInChI=1S/C17H22N2O2/c1-3-4-10-15-12-16(14-8-6-5-7-9-14)19(18-15)13(2)11-17(20)21/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyPVDXFUFEXPOEQS-ZDUSSCGKSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid (CID 139090846) is (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid is CCCCc1cc(-c2ccccc2)n([C@@H](C)CC(=O)O)n1.
What is the InChIKey of (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid?
The InChIKey is PVDXFUFEXPOEQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-4-10-15-12-16(14-8-6-5-7-9-14)19(18-15)13(2)11-17(20)21/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid?
(3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid has a molecular weight of 286.37 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-butyl-5-phenylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 139090846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).