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

C19H19ClN2O3 — CID 97352504

IUPAC1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(OC)cc(C2=NN(C(C)=O)[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C19H19ClN2O3/c1-12(23)22-19(16-6-4-5-7-17(16)20)11-18(21-22)13-8-14(24-2)10-15(9-13)25-3/h4-10,19H,11H2,1-3H3/t19-/m0/s1
InChIKeyNCBCIVLGBKYMOA-IBGZPJMESA-N
MW358.83 g/mol
LogP4.05
Rot. Bonds4

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

1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 97352504) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID97352504
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(OC)cc(C2=NN(C(C)=O)[C@H](c3ccccc3Cl)C2)c1
InChIInChI=1S/C19H19ClN2O3/c1-12(23)22-19(16-6-4-5-7-17(16)20)11-18(21-22)13-8-14(24-2)10-15(9-13)25-3/h4-10,19H,11H2,1-3H3/t19-/m0/s1
InChIKeyNCBCIVLGBKYMOA-IBGZPJMESA-N
XLogP4.05
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
(5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798977
(2-chlorophenyl)-[(3R)-3-(2,3-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798932
[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155557875
(2-chlorophenyl)-[(3S)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 40554560
1-[3-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71946007
[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 3610997
1-[3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46029839
4-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145856
N-[2-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133483
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 97352504) is 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cc(OC)cc(C2=NN(C(C)=O)[C@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NCBCIVLGBKYMOA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12(23)22-19(16-6-4-5-7-17(16)20)11-18(21-22)13-8-14(24-2)10-15(9-13)25-3/h4-10,19H,11H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 358.83 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 97352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).