3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one

C25H22ClN3O2 — CID 10094314

IUPAC3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)n2nc(-c3ccc(Cl)cc3)cc2N)cc1
InChIInChI=1S/C25H22ClN3O2/c1-31-21-13-9-19(10-14-21)24(30)16-23(18-5-3-2-4-6-18)29-25(27)15-22(28-29)17-7-11-20(26)12-8-17/h2-15,23H,16,27H2,1H3
InChIKeyWDZWEMYFHMMLQF-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.66
Rot. Bonds7

About 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one

3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one (PubChem CID 10094314) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID10094314
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)n2nc(-c3ccc(Cl)cc3)cc2N)cc1
InChIInChI=1S/C25H22ClN3O2/c1-31-21-13-9-19(10-14-21)24(30)16-23(18-5-3-2-4-6-18)29-25(27)15-22(28-29)17-7-11-20(26)12-8-17/h2-15,23H,16,27H2,1H3
InChIKeyWDZWEMYFHMMLQF-UHFFFAOYSA-N
XLogP5.66
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
1,5-bis(4-chlorophenyl)-3-[2-(4-methoxyphenyl)quinolin-3-yl]pentane-1,5-dione
CID 132563705
1-(4-chlorophenyl)-2-[4-(4-methoxyphenyl)triazol-1-yl]ethanone
CID 53321268
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-1-(4-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 155805828
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(3R)-3-(4-methoxyphenyl)-1-phenyl-3-pyrazol-1-ylpropan-1-one
CID 102125729
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
N-[4-(4-chlorophenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]benzamide
CID 20896243

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one (CID 10094314) is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one is COc1ccc(C(=O)CC(c2ccccc2)n2nc(-c3ccc(Cl)cc3)cc2N)cc1.
What is the InChIKey of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The InChIKey is WDZWEMYFHMMLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-31-21-13-9-19(10-14-21)24(30)16-23(18-5-3-2-4-6-18)29-25(27)15-22(28-29)17-7-11-20(26)12-8-17/h2-15,23H,16,27H2,1H3.
What are the key properties of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one has a molecular weight of 431.92 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-1-(4-methoxyphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 10094314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).