1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid

C15H18N2O2 — CID 82300430

IUPAC1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(CCc2ccccc2)n1
InChIInChI=1S/C15H18N2O2/c1-11(2)13-10-14(15(18)19)17(16-13)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeySRTDEELBLNNXDZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.95
Rot. Bonds5

About 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid

1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 82300430) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID82300430
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)n(CCc2ccccc2)n1
InChIInChI=1S/C15H18N2O2/c1-11(2)13-10-14(15(18)19)17(16-13)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)
InChIKeySRTDEELBLNNXDZ-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid (CID 82300430) is 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid is CC(C)c1cc(C(=O)O)n(CCc2ccccc2)n1.
What is the InChIKey of 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is SRTDEELBLNNXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(2)13-10-14(15(18)19)17(16-13)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid?
1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82300430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).