1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

C12H17F2N3O — CID 74244963

IUPAC1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2N3O/c13-12(14)4-6-17(7-5-12)11(18)3-1-2-10-8-15-16-9-10/h8-9H,1-7H2,(H,15,16)
InChIKeyYNYDYLQDPIEFKK-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.99
Rot. Bonds4

About 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 74244963) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID74244963
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2N3O/c13-12(14)4-6-17(7-5-12)11(18)3-1-2-10-8-15-16-9-10/h8-9H,1-7H2,(H,15,16)
InChIKeyYNYDYLQDPIEFKK-UHFFFAOYSA-N
XLogP1.99
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(N-6-aminocaproyl)aminopropyl]-pyrazole
CID 22754935
N,N-dimethyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-4-azepanamine
CID 56908749
N-(cis-4-aminocyclohexyl)-4-(1H-pyrazol-4-yl)butanamide
CID 74245889
4-[4-(1H-pyrazol-4-yl)butanoyl]thiomorpholine 1,1-dioxide
CID 74247735
4-(1H-Pyrazol-4-YL)-N-{2-[(2S)-pyrrolidin-2-YL]ethyl}butanamide
CID 74247815
N-[2-Methyl-2-(4-methylpiperazin-1-YL)propyl]-3-(1H-pyrazol-4-YL)propanamide
CID 124206842
N-[2-[(2R)-1-cyclopentylpiperidin-2-yl]ethyl]-3-(1H-pyrazol-4-yl)propanamide
CID 125162490
N-cyclohexyl-N-(cyclopropylmethyl)-3-(1H-pyrazol-4-yl)propanamide
CID 132425753
2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53539367
N-methyl-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932780
4,4-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 81932796
1-[3-(1H-Pyrazol-4-YL)piperidin-1-YL]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 86787382

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one (CID 74244963) is 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is YNYDYLQDPIEFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-12(14)4-6-17(7-5-12)11(18)3-1-2-10-8-15-16-9-10/h8-9H,1-7H2,(H,15,16).
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 257.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 74244963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).