1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one

C25H27N7O2S — CID 42923545

IUPAC1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SC(C(=O)N2CCCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H27N7O2S/c1-18-21(23(33)32(29(18)2)20-14-8-4-9-15-20)31-25(26-27-28-31)35-22(19-12-6-3-7-13-19)24(34)30-16-10-5-11-17-30/h3-4,6-9,12-15,22H,5,10-11,16-17H2,1-2H3
InChIKeyVNNRTHTZQFZDSQ-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.31
Rot. Bonds6

About 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one (PubChem CID 42923545) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
PubChem CID42923545
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SC(C(=O)N2CCCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H27N7O2S/c1-18-21(23(33)32(29(18)2)20-14-8-4-9-15-20)31-25(26-27-28-31)35-22(19-12-6-3-7-13-19)24(34)30-16-10-5-11-17-30/h3-4,6-9,12-15,22H,5,10-11,16-17H2,1-2H3
InChIKeyVNNRTHTZQFZDSQ-UHFFFAOYSA-N
XLogP3.31
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7736862
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
(2S)-N-cyclohexyl-2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanyl-N-ethylpropanamide
CID 42068831
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 27046494
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 167971654
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 18225511
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 25362490

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one (CID 42923545) is 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2SC(C(=O)N2CCCCC2)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
The InChIKey is VNNRTHTZQFZDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-18-21(23(33)32(29(18)2)20-14-8-4-9-15-20)31-25(26-27-28-31)35-22(19-12-6-3-7-13-19)24(34)30-16-10-5-11-17-30/h3-4,6-9,12-15,22H,5,10-11,16-17H2,1-2H3.
What are the key properties of 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 489.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 42923545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).