(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C14H16N4OS — CID 99616335

IUPAC(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCC(n2cccn2)CC1
InChIInChI=1S/C14H16N4OS/c19-14(12-3-1-6-15-13(12)20)17-9-4-11(5-10-17)18-8-2-7-16-18/h1-3,6-8,11H,4-5,9-10H2,(H,15,20)
InChIKeyBBFYOUFAYKKGSI-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.42
Rot. Bonds2

About (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone

(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 99616335) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID99616335
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCC(n2cccn2)CC1
InChIInChI=1S/C14H16N4OS/c19-14(12-3-1-6-15-13(12)20)17-9-4-11(5-10-17)18-8-2-7-16-18/h1-3,6-8,11H,4-5,9-10H2,(H,15,20)
InChIKeyBBFYOUFAYKKGSI-UHFFFAOYSA-N
XLogP2.42
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-chlorophenyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110451467
[4-(4-hydroxyphenyl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 51329444
1H-indol-4-yl-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 126946391
(1-methylpyrrol-2-yl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110467043
4-(3-pyrazol-1-ylpyrrolidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 138005104
(6-methyl-2-pyridinyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110462510
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046487
1H-imidazol-5-yl-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 126946369
N,N-dimethyl-4-(2-sulfanylidene-1H-pyridine-3-carbonyl)piperazine-1-sulfonamide
CID 32505607
(3,4-dimethylphenyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110871165
(3-pyrazol-1-ylpyrrolidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 126946676
2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 102560104

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 99616335) is (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCC(n2cccn2)CC1.
What is the InChIKey of (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is BBFYOUFAYKKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-14(12-3-1-6-15-13(12)20)17-9-4-11(5-10-17)18-8-2-7-16-18/h1-3,6-8,11H,4-5,9-10H2,(H,15,20).
What are the key properties of (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 288.38 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 99616335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).