1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone

C24H28ClN3O2 — CID 93228625

IUPAC1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCCOc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCCCC2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-2-30-19-12-10-18(11-13-19)23-16-22(20-8-4-5-9-21(20)25)26-28(23)24(29)17-27-14-6-3-7-15-27/h4-5,8-13,23H,2-3,6-7,14-17H2,1H3/t23-/m1/s1
InChIKeyZBWTWBUQXQSWDJ-HSZRJFAPSA-N
MW425.96 g/mol
LogP4.90
Rot. Bonds6

About 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone

1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (PubChem CID 93228625) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
PubChem CID93228625
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
SMILESCCOc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCCCC2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-2-30-19-12-10-18(11-13-19)23-16-22(20-8-4-5-9-21(20)25)26-28(23)24(29)17-27-14-6-3-7-15-27/h4-5,8-13,23H,2-3,6-7,14-17H2,1H3/t23-/m1/s1
InChIKeyZBWTWBUQXQSWDJ-HSZRJFAPSA-N
XLogP4.90
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030886
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46030908
1-[5-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46030944
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226738
ethyl (3R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226744
1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228669
ethyl (3R)-1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632091
ethyl 1-[2-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46029863
1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228675
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228679
1-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 93226743
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030914

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone (CID 93228625) is 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is CCOc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CN2CCCCC2)cc1.
What is the InChIKey of 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
The InChIKey is ZBWTWBUQXQSWDJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-2-30-19-12-10-18(11-13-19)23-16-22(20-8-4-5-9-21(20)25)26-28(23)24(29)17-27-14-6-3-7-15-27/h4-5,8-13,23H,2-3,6-7,14-17H2,1H3/t23-/m1/s1.
What are the key properties of 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone?
1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone has a molecular weight of 425.96 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 93228625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).