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

C17H16N2O4 — CID 50888973

IUPAC2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
SMILESCc1cccc(-n2nc(C)c3c(C)c(CC(=O)O)c(=O)oc32)c1
InChIInChI=1S/C17H16N2O4/c1-9-5-4-6-12(7-9)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)
InChIKeyRZFJJUYATOTTHX-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.53
Rot. Bonds3

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

2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid (PubChem CID 50888973) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
PubChem CID50888973
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid
SMILESCc1cccc(-n2nc(C)c3c(C)c(CC(=O)O)c(=O)oc32)c1
InChIInChI=1S/C17H16N2O4/c1-9-5-4-6-12(7-9)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)
InChIKeyRZFJJUYATOTTHX-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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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid (CID 50888973) is 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid is Cc1cccc(-n2nc(C)c3c(C)c(CC(=O)O)c(=O)oc32)c1.
What is the InChIKey of 2-[3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
The InChIKey is RZFJJUYATOTTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-9-5-4-6-12(7-9)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-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid?
2-[3,4-dimethyl-1-(3-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-(3-methylphenyl)-6-oxopyrano[3,2-d]pyrazol-5-yl]acetic acid is sourced from PubChem (CID 50888973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).