(3S)-3-(4-methylpyrazol-1-yl)butanoic acid

C8H12N2O2 — CID 93345108

IUPAC(3S)-3-(4-methylpyrazol-1-yl)butanoic acid
SMILESCc1cnn([C@@H](C)CC(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-6-4-9-10(5-6)7(2)3-8(11)12/h4-5,7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyRNGIZFGKDQIASG-ZETCQYMHSA-N
MW168.20 g/mol
LogP1.23
Rot. Bonds3

About (3S)-3-(4-methylpyrazol-1-yl)butanoic acid

(3S)-3-(4-methylpyrazol-1-yl)butanoic acid (PubChem CID 93345108) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (3S)-3-(4-methylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-methylpyrazol-1-yl)butanoic acid
PubChem CID93345108
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(3S)-3-(4-methylpyrazol-1-yl)butanoic acid
SMILESCc1cnn([C@@H](C)CC(=O)O)c1
InChIInChI=1S/C8H12N2O2/c1-6-4-9-10(5-6)7(2)3-8(11)12/h4-5,7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyRNGIZFGKDQIASG-ZETCQYMHSA-N
XLogP1.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylpyrazol-1-yl)butanoic acid?
The IUPAC name of (3S)-3-(4-methylpyrazol-1-yl)butanoic acid (CID 93345108) is (3S)-3-(4-methylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(4-methylpyrazol-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-(4-methylpyrazol-1-yl)butanoic acid is Cc1cnn([C@@H](C)CC(=O)O)c1.
What is the InChIKey of (3S)-3-(4-methylpyrazol-1-yl)butanoic acid?
The InChIKey is RNGIZFGKDQIASG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-4-9-10(5-6)7(2)3-8(11)12/h4-5,7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3-(4-methylpyrazol-1-yl)butanoic acid?
(3S)-3-(4-methylpyrazol-1-yl)butanoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 93345108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).