2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid

C22H22N2O3 — CID 58071788

IUPAC2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C(=O)Cc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H22N2O3/c1-15-20(13-22(26)27)16(2)24(23-15)14-18-8-10-19(11-9-18)21(25)12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKeyKDTFNDPROGTUKG-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.60
Rot. Bonds7

About 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071788) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071788
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(C(=O)Cc3ccccc3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H22N2O3/c1-15-20(13-22(26)27)16(2)24(23-15)14-18-8-10-19(11-9-18)21(25)12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKeyKDTFNDPROGTUKG-UHFFFAOYSA-N
XLogP3.60
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071788) is 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(C(=O)Cc3ccccc3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is KDTFNDPROGTUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-20(13-22(26)27)16(2)24(23-15)14-18-8-10-19(11-9-18)21(25)12-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,26,27).
What are the key properties of 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-(2-phenylacetyl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).