3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid

C20H19ClN2O2 — CID 101421740

IUPAC3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13-20(14(2)23(22-13)17-6-4-3-5-7-17)18(12-19(24)25)15-8-10-16(21)11-9-15/h3-11,18H,12H2,1-2H3,(H,24,25)
InChIKeyYVZQESWPYSMIFT-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.75
Rot. Bonds5

About 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid

3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 101421740) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
PubChem CID101421740
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2/c1-13-20(14(2)23(22-13)17-6-4-3-5-7-17)18(12-19(24)25)15-8-10-16(21)11-9-15/h3-11,18H,12H2,1-2H3,(H,24,25)
InChIKeyYVZQESWPYSMIFT-UHFFFAOYSA-N
XLogP4.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]acetamide
CID 134158634
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9334963
2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one
CID 175281612
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]azanium
CID 9334966
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815981
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
N-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]acetamide
CID 86804923
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171867474
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
3-(4-chlorophenyl)sulfonyl-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 16575175

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid (CID 101421740) is 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid is Cc1nn(-c2ccccc2)c(C)c1C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is YVZQESWPYSMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-13-20(14(2)23(22-13)17-6-4-3-5-7-17)18(12-19(24)25)15-8-10-16(21)11-9-15/h3-11,18H,12H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 354.84 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 101421740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).