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

C23H25ClFN3O — CID 93229250

IUPAC1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C23H25ClFN3O/c1-16-9-11-27(12-10-16)15-23(29)28-22(17-5-4-6-18(25)13-17)14-21(26-28)19-7-2-3-8-20(19)24/h2-8,13,16,22H,9-12,14-15H2,1H3/t22-/m0/s1
InChIKeyASHPNSHDUOKRQO-QFIPXVFZSA-N
MW413.92 g/mol
LogP4.89
Rot. Bonds4

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

1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 93229250) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID93229250
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C23H25ClFN3O/c1-16-9-11-27(12-10-16)15-23(29)28-22(17-5-4-6-18(25)13-17)14-21(26-28)19-7-2-3-8-20(19)24/h2-8,13,16,22H,9-12,14-15H2,1H3/t22-/m0/s1
InChIKeyASHPNSHDUOKRQO-QFIPXVFZSA-N
XLogP4.89
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030853
1-[5-(2,5-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 46031220
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93226824
1-[5-(2-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 42844628
1-[(3R)-5-(2-chlorophenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228625
1-[(3S)-3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93229722
1-[5-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46029769
2-(4-benzylpiperidin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226660
2-(4-benzylpiperidin-1-yl)-1-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029864
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93227253

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 93229250) is 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone is CC1CCN(CC(=O)N2N=C(c3ccccc3Cl)C[C@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ASHPNSHDUOKRQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-16-9-11-27(12-10-16)15-23(29)28-22(17-5-4-6-18(25)13-17)14-21(26-28)19-7-2-3-8-20(19)24/h2-8,13,16,22H,9-12,14-15H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[(3S)-5-(2-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 413.92 g/mol, XLogP of 4.89, 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-chlorophenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 93229250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).