2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

C15H17ClN2O3 — CID 117124011

IUPAC2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1CC(=O)O
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)13-11(8-12(19)20)14(21)18(17-13)10-6-4-5-9(16)7-10/h4-7,17H,8H2,1-3H3,(H,19,20)
InChIKeyINLYVZXQUDXEAV-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.74
Rot. Bonds3

About 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 117124011) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID117124011
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1CC(=O)O
InChIInChI=1S/C15H17ClN2O3/c1-15(2,3)13-11(8-12(19)20)14(21)18(17-13)10-6-4-5-9(16)7-10/h4-7,17H,8H2,1-3H3,(H,19,20)
InChIKeyINLYVZXQUDXEAV-UHFFFAOYSA-N
XLogP2.74
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 117123829
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117123721
5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 117123771
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
CID 177493923
2-[1-(3-chlorophenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419701
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
2-[5-(3-chlorophenyl)thiophen-2-yl]acetic acid;ethane
CID 142536310

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 117124011) is 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is CC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is INLYVZXQUDXEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-15(2,3)13-11(8-12(19)20)14(21)18(17-13)10-6-4-5-9(16)7-10/h4-7,17H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 308.76 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 117124011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).