2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone

C20H22ClN3O3 — CID 59355829

IUPAC2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCNc1ccc(C2=NN(C(=O)Cc3cc(OC)c(OC)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-22-15-6-4-13(5-7-15)17-8-9-24(23-17)20(25)11-14-10-18(26-2)19(27-3)12-16(14)21/h4-7,10,12,22H,8-9,11H2,1-3H3
InChIKeyYMOJEERGEUKFSC-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone

2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 59355829) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID59355829
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCNc1ccc(C2=NN(C(=O)Cc3cc(OC)c(OC)cc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-22-15-6-4-13(5-7-15)17-8-9-24(23-17)20(25)11-14-10-18(26-2)19(27-3)12-16(14)21/h4-7,10,12,22H,8-9,11H2,1-3H3
InChIKeyYMOJEERGEUKFSC-UHFFFAOYSA-N
XLogP3.58
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
CID 59355853
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 59355871
2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355858
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-[5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135924149
5-(4-chlorophenyl)-N-(3-methoxy-4-phenylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087440
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734
1-[5-(3-chloro-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-5-yl)ethanone
CID 66866038
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
2-[(2-methoxyphenyl)methylsulfonyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 86989540
(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185182
2-(2-bromo-4,5-dimethoxyphenyl)-2-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]acetaldehyde
CID 87529684
4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 66866114

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 59355829) is 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is CNc1ccc(C2=NN(C(=O)Cc3cc(OC)c(OC)cc3Cl)CC2)cc1.
What is the InChIKey of 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YMOJEERGEUKFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-22-15-6-4-13(5-7-15)17-8-9-24(23-17)20(25)11-14-10-18(26-2)19(27-3)12-16(14)21/h4-7,10,12,22H,8-9,11H2,1-3H3.
What are the key properties of 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 387.87 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 59355829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).