3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C25H20ClN3O4 — CID 162649991

IUPAC3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C25H20ClN3O4/c1-32-17-12-10-16(11-13-17)20-14-22(18-6-2-3-7-19(18)26)29(27-20)24(30)15-28-21-8-4-5-9-23(21)33-25(28)31/h2-13,22H,14-15H2,1H3
InChIKeyPMUVGQZJKYSSAO-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.63
Rot. Bonds5

About 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 162649991) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID162649991
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C25H20ClN3O4/c1-32-17-12-10-16(11-13-17)20-14-22(18-6-2-3-7-19(18)26)29(27-20)24(30)15-28-21-8-4-5-9-23(21)33-25(28)31/h2-13,22H,14-15H2,1H3
InChIKeyPMUVGQZJKYSSAO-UHFFFAOYSA-N
XLogP4.63
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one 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 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 162649991) is 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3Cl)C2)cc1.
What is the InChIKey of 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is PMUVGQZJKYSSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-17-12-10-16(11-13-17)20-14-22(18-6-2-3-7-19(18)26)29(27-20)24(30)15-28-21-8-4-5-9-23(21)33-25(28)31/h2-13,22H,14-15H2,1H3.
What are the key properties of 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 461.91 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 162649991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).