2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid

C16H19ClN2O2 — CID 64771687

IUPAC2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
SMILESCC(C)n1ccc(CC(Cc2ccc(Cl)cc2)C(=O)O)n1
InChIInChI=1S/C16H19ClN2O2/c1-11(2)19-8-7-15(18-19)10-13(16(20)21)9-12-3-5-14(17)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,20,21)
InChIKeyPQQAOLVTXJYOGM-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.60
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid

2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid (PubChem CID 64771687) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
PubChem CID64771687
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
SMILESCC(C)n1ccc(CC(Cc2ccc(Cl)cc2)C(=O)O)n1
InChIInChI=1S/C16H19ClN2O2/c1-11(2)19-8-7-15(18-19)10-13(16(20)21)9-12-3-5-14(17)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,20,21)
InChIKeyPQQAOLVTXJYOGM-UHFFFAOYSA-N
XLogP3.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 64772577
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64771939
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
CID 83173129
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
CID 103973541
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-benzyl-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119233443
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(4-chlorophenyl)propan-1-ol
CID 66059463
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butanoic acid
CID 81009367
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid (CID 64771687) is 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid is CC(C)n1ccc(CC(Cc2ccc(Cl)cc2)C(=O)O)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid?
The InChIKey is PQQAOLVTXJYOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11(2)19-8-7-15(18-19)10-13(16(20)21)9-12-3-5-14(17)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid?
2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid has a molecular weight of 306.79 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 64771687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).