(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C21H19ClFN3O — CID 95816601

IUPAC(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCC[C@H]1c1[nH]ncc1-c1cccc(F)c1
InChIInChI=1S/C21H19ClFN3O/c22-16-9-7-14(8-10-16)21(27)26-11-2-1-6-19(26)20-18(13-24-25-20)15-4-3-5-17(23)12-15/h3-5,7-10,12-13,19H,1-2,6,11H2,(H,24,25)/t19-/m0/s1
InChIKeyFZQWJUKLGFOKPB-IBGZPJMESA-N
MW383.85 g/mol
LogP5.24
Rot. Bonds3

About (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 95816601) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID95816601
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC Name(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCC[C@H]1c1[nH]ncc1-c1cccc(F)c1
InChIInChI=1S/C21H19ClFN3O/c22-16-9-7-14(8-10-16)21(27)26-11-2-1-6-19(26)20-18(13-24-25-20)15-4-3-5-17(23)12-15/h3-5,7-10,12-13,19H,1-2,6,11H2,(H,24,25)/t19-/m0/s1
InChIKeyFZQWJUKLGFOKPB-IBGZPJMESA-N
XLogP5.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-[(2R)-2-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 95840145
[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 110268744
(3-fluorophenyl)-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92568441
1-[2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 110253960
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149596
1-[4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56720943
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110266755
[4-(pyrazol-1-ylmethyl)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 132773606
[4-(2-methoxyethoxy)phenyl]-[2-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110076044
cyclohexyl-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218063
2-(3-chlorophenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 92568328

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 95816601) is (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCCC[C@H]1c1[nH]ncc1-c1cccc(F)c1.
What is the InChIKey of (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is FZQWJUKLGFOKPB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19ClFN3O/c22-16-9-7-14(8-10-16)21(27)26-11-2-1-6-19(26)20-18(13-24-25-20)15-4-3-5-17(23)12-15/h3-5,7-10,12-13,19H,1-2,6,11H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 383.85 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S)-2-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95816601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).