2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H32N2O4 — CID 73441793

IUPAC2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCn1nc(C2=CCCCC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H32N2O4/c1-25(2,3)31-23(24(28)29)22-20(18-12-13-19-17(15-18)11-8-14-30-19)21(26-27(22)4)16-9-6-5-7-10-16/h9,12-13,15,23H,5-8,10-11,14H2,1-4H3,(H,28,29)
InChIKeyMZTCGFDEFMHCGM-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.31
Rot. Bonds5

About 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 73441793) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID73441793
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCn1nc(C2=CCCCC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H32N2O4/c1-25(2,3)31-23(24(28)29)22-20(18-12-13-19-17(15-18)11-8-14-30-19)21(26-27(22)4)16-9-6-5-7-10-16/h9,12-13,15,23H,5-8,10-11,14H2,1-4H3,(H,28,29)
InChIKeyMZTCGFDEFMHCGM-UHFFFAOYSA-N
XLogP5.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 73441793) is 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cn1nc(C2=CCCCC2)c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MZTCGFDEFMHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-25(2,3)31-23(24(28)29)22-20(18-12-13-19-17(15-18)11-8-14-30-19)21(26-27(22)4)16-9-6-5-7-10-16/h9,12-13,15,23H,5-8,10-11,14H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 73441793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).