3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one

C31H25ClN2O3 — CID 23910632

IUPAC3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2C(=O)c3ccccc3OC2c2ccccc2)cc1
InChIInChI=1S/C31H25ClN2O3/c1-36-24-17-13-21(14-18-24)27-19-26(20-11-15-23(32)16-12-20)33-34(27)29-30(35)25-9-5-6-10-28(25)37-31(29)22-7-3-2-4-8-22/h2-18,27,29,31H,19H2,1H3
InChIKeyVXKZTXQVGDXLLA-UHFFFAOYSA-N
MW509.01 g/mol
LogP6.88
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one

3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 23910632) has the molecular formula C31H25ClN2O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID23910632
Molecular FormulaC31H25ClN2O3
Molecular Weight509.01 g/mol
Exact Mass508.16
IUPAC Name3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2C(=O)c3ccccc3OC2c2ccccc2)cc1
InChIInChI=1S/C31H25ClN2O3/c1-36-24-17-13-21(14-18-24)27-19-26(20-11-15-23(32)16-12-20)33-34(27)29-30(35)25-9-5-6-10-28(25)37-31(29)22-7-3-2-4-8-22/h2-18,27,29,31H,19H2,1H3
InChIKeyVXKZTXQVGDXLLA-UHFFFAOYSA-N
XLogP6.88
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-methoxyphenyl)methanone
CID 23964527
(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
(5S,10bS)-5-(4-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7390976
(3S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7453358
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
3-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46500935
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
[9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one (CID 23910632) is 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2C(=O)c3ccccc3OC2c2ccccc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is VXKZTXQVGDXLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClN2O3/c1-36-24-17-13-21(14-18-24)27-19-26(20-11-15-23(32)16-12-20)33-34(27)29-30(35)25-9-5-6-10-28(25)37-31(29)22-7-3-2-4-8-22/h2-18,27,29,31H,19H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one?
3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 509.01 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 23910632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).