(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C23H23N5O4S — CID 55641178

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1C#N
InChIInChI=1S/C23H23N5O4S/c1-17-21(14-24)22(28(26-17)19-6-3-2-4-7-19)16-32-23(29)18-9-12-27(13-10-18)33(30,31)20-8-5-11-25-15-20/h2-8,11,15,18H,9-10,12-13,16H2,1H3
InChIKeyFRNLXSCUDOCDSH-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.59
Rot. Bonds6

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641178) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641178
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1C#N
InChIInChI=1S/C23H23N5O4S/c1-17-21(14-24)22(28(26-17)19-6-3-2-4-7-19)16-32-23(29)18-9-12-27(13-10-18)33(30,31)20-8-5-11-25-15-20/h2-8,11,15,18H,9-10,12-13,16H2,1H3
InChIKeyFRNLXSCUDOCDSH-UHFFFAOYSA-N
XLogP2.59
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 167974641
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
N-benzyl-N-ethyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46438676
(4-phenylpiperazin-1-yl)-(1-pyridin-3-ylsulfonylpiperidin-4-yl)methanone
CID 46602664
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641198

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641178) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is Cc1nn(-c2ccccc2)c(COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is FRNLXSCUDOCDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-17-21(14-24)22(28(26-17)19-6-3-2-4-7-19)16-32-23(29)18-9-12-27(13-10-18)33(30,31)20-8-5-11-25-15-20/h2-8,11,15,18H,9-10,12-13,16H2,1H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).