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

C18H22FN3O2 — CID 174882572

IUPAC1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O2/c1-2-17(23)21-11-8-13(9-12-21)18(24)22-16(7-10-20-22)14-5-3-4-6-15(14)19/h3-6,10,13,16H,2,7-9,11-12H2,1H3/t16-/m0/s1
InChIKeyDKWDGLBENHCGTE-INIZCTEOSA-N
MW331.39 g/mol
LogP2.73
Rot. Bonds3

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

1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one (PubChem CID 174882572) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
PubChem CID174882572
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2F)CC1
InChIInChI=1S/C18H22FN3O2/c1-2-17(23)21-11-8-13(9-12-21)18(24)22-16(7-10-20-22)14-5-3-4-6-15(14)19/h3-6,10,13,16H,2,7-9,11-12H2,1H3/t16-/m0/s1
InChIKeyDKWDGLBENHCGTE-INIZCTEOSA-N
XLogP2.73
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[4-[3-[4-(difluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one
CID 174882619
N-ethyl-4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidine-1-carboxamide
CID 122703629
[1-(5-fluoropyridine-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703667
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(pyrimidine-2-carbonyl)piperidin-4-yl]methanone
CID 122703779
[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 122703746
1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]propan-1-one
CID 112536906
2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde
CID 134497576
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methanone
CID 163972356
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one (CID 174882572) is 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(C(=O)N2N=CC[C@H]2c2ccccc2F)CC1.
What is the InChIKey of 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one?
The InChIKey is DKWDGLBENHCGTE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-17(23)21-11-8-13(9-12-21)18(24)22-16(7-10-20-22)14-5-3-4-6-15(14)19/h3-6,10,13,16H,2,7-9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one?
1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one has a molecular weight of 331.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(2-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 174882572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).