2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde

C17H20FN3O2 — CID 134497576

IUPAC2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde
SMILESO=CCN1CCC(C(=O)N2N=CC[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3O2/c18-15-3-1-13(2-4-15)16-5-8-19-21(16)17(23)14-6-9-20(10-7-14)11-12-22/h1-4,8,12,14,16H,5-7,9-11H2/t16-/m0/s1
InChIKeyUYSMJCRNLFBRJF-INIZCTEOSA-N
MW317.36 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde

2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde (PubChem CID 134497576) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde
PubChem CID134497576
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde
SMILESO=CCN1CCC(C(=O)N2N=CC[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C17H20FN3O2/c18-15-3-1-13(2-4-15)16-5-8-19-21(16)17(23)14-6-9-20(10-7-14)11-12-22/h1-4,8,12,14,16H,5-7,9-11H2/t16-/m0/s1
InChIKeyUYSMJCRNLFBRJF-INIZCTEOSA-N
XLogP2.00
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
CID 174882514
[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703667
cyclohexyl-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 122703708
N-ethyl-4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidine-1-carboxamide
CID 122703629
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
1-[4-[3-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
CID 174882619
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
[3-(6-methyl-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 122703608
2-[4-[(2S)-2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl]acetamide
CID 97122736
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(pyrimidine-2-carbonyl)piperidin-4-yl]methanone
CID 122703779
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde (CID 134497576) is 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde is O=CCN1CCC(C(=O)N2N=CC[C@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde?
The InChIKey is UYSMJCRNLFBRJF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-15-3-1-13(2-4-15)16-5-8-19-21(16)17(23)14-6-9-20(10-7-14)11-12-22/h1-4,8,12,14,16H,5-7,9-11H2/t16-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde?
2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde has a molecular weight of 317.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 134497576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).