1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C18H17ClN2O2 — CID 4298702

IUPAC1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17ClN2O2/c1-12(22)21-18(14-5-9-16(23-2)10-6-14)11-17(20-21)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3
InChIKeyLJIMSBCRUOKKBY-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.05
Rot. Bonds3

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

1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4298702) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4298702
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C18H17ClN2O2/c1-12(22)21-18(14-5-9-16(23-2)10-6-14)11-17(20-21)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3
InChIKeyLJIMSBCRUOKKBY-UHFFFAOYSA-N
XLogP4.05
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4139639
2-Benzyl-6-(4-methoxyphenyl)pyridazin-3-one
CID 6472426
1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
N-formyl-5-(-4'-methoxyphenyl)-3-phenylpyrazoline (1g)
CID 12671426
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
[4-[2-Acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155554140
[4-[2-Acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155557875
1-[3,5-Bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3773109
2-(3-chlorobenzyl)-6-(4-methoxyphenyl)pyridazin-3(2H)-one
CID 4051072
1-[(3R,3aR)-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 6932216
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
CID 9846993
2-[(4-Chlorophenyl)methyl]-5,6-bis(4-methoxyphenyl)pyridazin-3-one
CID 18369317

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 4298702) is 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LJIMSBCRUOKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-12(22)21-18(14-5-9-16(23-2)10-6-14)11-17(20-21)13-3-7-15(19)8-4-13/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 328.80 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4298702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).