1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone

C24H29N3O — CID 93228328

IUPAC1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2CCCC2)cc1
InChIInChI=1S/C24H29N3O/c1-17-6-9-20(10-7-17)23-15-22(21-11-8-18(2)14-19(21)3)25-27(23)24(28)16-26-12-4-5-13-26/h6-11,14,23H,4-5,12-13,15-16H2,1-3H3/t23-/m0/s1
InChIKeyPIGOKCCLCURGHB-QHCPKHFHSA-N
MW375.52 g/mol
LogP4.39
Rot. Bonds4

About 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone

1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 93228328) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
PubChem CID93228328
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
SMILESCc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2CCCC2)cc1
InChIInChI=1S/C24H29N3O/c1-17-6-9-20(10-7-17)23-15-22(21-11-8-18(2)14-19(21)3)25-27(23)24(28)16-26-12-4-5-13-26/h6-11,14,23H,4-5,12-13,15-16H2,1-3H3/t23-/m0/s1
InChIKeyPIGOKCCLCURGHB-QHCPKHFHSA-N
XLogP4.39
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030748
1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229562
1-[(3R)-3-(2-chlorophenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228505
1-[5-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46030944
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228025
ethyl 4-[2-[5-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030493
ethyl 1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
1-[5-(2,4-dimethylphenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46031158
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229480
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230024
1-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229483

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone (CID 93228328) is 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone is Cc1ccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)CN2CCCC2)cc1.
What is the InChIKey of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is PIGOKCCLCURGHB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29N3O/c1-17-6-9-20(10-7-17)23-15-22(21-11-8-18(2)14-19(21)3)25-27(23)24(28)16-26-12-4-5-13-26/h6-11,14,23H,4-5,12-13,15-16H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone?
1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 375.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 93228328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).