1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone

C25H30FN3O — CID 93226992

IUPAC1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@@H](c3ccccc3F)C2)cc1C
InChIInChI=1S/C25H30FN3O/c1-17-10-12-28(13-11-17)16-25(30)29-24(21-6-4-5-7-22(21)26)15-23(27-29)20-9-8-18(2)19(3)14-20/h4-9,14,17,24H,10-13,15-16H2,1-3H3/t24-/m1/s1
InChIKeyPJDJEKWJDOESIH-XMMPIXPASA-N
MW407.53 g/mol
LogP4.85
Rot. Bonds4

About 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone

1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 93226992) has the molecular formula C25H30FN3O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID93226992
Molecular FormulaC25H30FN3O
Molecular Weight407.53 g/mol
Exact Mass407.24
IUPAC Name1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@@H](c3ccccc3F)C2)cc1C
InChIInChI=1S/C25H30FN3O/c1-17-10-12-28(13-11-17)16-25(30)29-24(21-6-4-5-7-22(21)26)15-23(27-29)20-9-8-18(2)19(3)14-20/h4-9,14,17,24H,10-13,15-16H2,1-3H3/t24-/m1/s1
InChIKeyPJDJEKWJDOESIH-XMMPIXPASA-N
XLogP4.85
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(2-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229901
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226900
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93229069
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229964
1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030875
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93226824
2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030066
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229071
1-[(3S)-3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93229722
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 93226992) is 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone is Cc1ccc(C2=NN(C(=O)CN3CCC(C)CC3)[C@@H](c3ccccc3F)C2)cc1C.
What is the InChIKey of 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is PJDJEKWJDOESIH-XMMPIXPASA-N. The full InChI is InChI=1S/C25H30FN3O/c1-17-10-12-28(13-11-17)16-25(30)29-24(21-6-4-5-7-22(21)26)15-23(27-29)20-9-8-18(2)19(3)14-20/h4-9,14,17,24H,10-13,15-16H2,1-3H3/t24-/m1/s1.
What are the key properties of 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 407.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 93226992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).