2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid

C17H16N2O4 — CID 50888643

IUPAC2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
SMILESCc1ccc(-n2nc(C)c3c(C)c(CC(=O)O)c(=O)oc32)cc1
InChIInChI=1S/C17H16N2O4/c1-9-4-6-12(7-5-9)19-16-15(11(3)18-19)10(2)13(8-14(20)21)17(22)23-16/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeySJZUYPYTLYNQAK-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.53
Rot. Bonds3

About 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid

2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid (PubChem CID 50888643) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
PubChem CID50888643
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
SMILESCc1ccc(-n2nc(C)c3c(C)c(CC(=O)O)c(=O)oc32)cc1
InChIInChI=1S/C17H16N2O4/c1-9-4-6-12(7-5-9)19-16-15(11(3)18-19)10(2)13(8-14(20)21)17(22)23-16/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeySJZUYPYTLYNQAK-UHFFFAOYSA-N
XLogP2.53
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888973
2-[1-(2-bromophenyl)-3,4-dimethyl-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
CID 50888982
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944
2-[5-methoxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 117124290
1-(3-chlorophenyl)-5-ethyl-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 50888600
4-hydroxy-3-methyl-1,5-diphenylpyrano[3,2-d]pyrazol-6-one
CID 102170831
ethyl 3-methyl-4-oxo-1-phenylpyrano[3,2-d]pyrazole-6-carboxylate
CID 10851602
1-(4-ethylphenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 3275580
2-[5-fluoro-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 115040037
1-[5-amino-1-(4-bromophenyl)-3-methylfuro[3,2-d]pyrazol-4-yl]ethanone
CID 84609734
1-(4-bromophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 555905
2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid (CID 50888643) is 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid is Cc1ccc(-n2nc(C)c3c(C)c(CC(=O)O)c(=O)oc32)cc1.
What is the InChIKey of 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The InChIKey is SJZUYPYTLYNQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-9-4-6-12(7-5-9)19-16-15(11(3)18-19)10(2)13(8-14(20)21)17(22)23-16/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid has a molecular weight of 312.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid is sourced from PubChem (CID 50888643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).