(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

C11H12N2O2 — CID 129410825

IUPAC(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESCN1N=C(C(=O)O)C[C@H]1c1ccccc1
InChIInChI=1S/C11H12N2O2/c1-13-10(7-9(12-13)11(14)15)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQWGWOADBFCQRKE-JTQLQIEISA-N
MW204.23 g/mol
LogP1.50
Rot. Bonds2

About (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 129410825) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID129410825
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESCN1N=C(C(=O)O)C[C@H]1c1ccccc1
InChIInChI=1S/C11H12N2O2/c1-13-10(7-9(12-13)11(14)15)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQWGWOADBFCQRKE-JTQLQIEISA-N
XLogP1.50
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 129410825) is (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is CN1N=C(C(=O)O)C[C@H]1c1ccccc1.
What is the InChIKey of (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is QWGWOADBFCQRKE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2O2/c1-13-10(7-9(12-13)11(14)15)8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 129410825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).