methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate

C22H23N3O4S — CID 42349018

IUPACmethyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C22H23N3O4S/c1-29-22(26)18-12-14-24(15-13-18)30(27,28)20-16-25(19-10-6-3-7-11-19)23-21(20)17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3
InChIKeyVFVFDLPTGRJEIQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.11
Rot. Bonds5

About methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate

methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 42349018) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
PubChem CID42349018
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namemethyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C22H23N3O4S/c1-29-22(26)18-12-14-24(15-13-18)30(27,28)20-16-25(19-10-6-3-7-11-19)23-21(20)17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3
InChIKeyVFVFDLPTGRJEIQ-UHFFFAOYSA-N
XLogP3.11
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-diphenylpyrazol-4-yl)sulfonyl-4-methylpiperidine
CID 42349000
1,3-diphenyl-4-pyrrolidin-1-ylsulfonylpyrazole
CID 42348986
ethyl 1-(1-benzyl-3-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42348035
1-(1,3-diphenylpyrazol-4-yl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 42285593
ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42284589
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
N'-(1,3-diphenylpyrazole-4-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 24629750
methyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 51153893
4-methyl-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)sulfonylpiperidine
CID 42351856
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonyl-4-methylpiperidine
CID 42284583
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649
ethyl 1-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 4700924

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate (CID 42349018) is methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VFVFDLPTGRJEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-29-22(26)18-12-14-24(15-13-18)30(27,28)20-16-25(19-10-6-3-7-11-19)23-21(20)17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3.
What are the key properties of methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate?
methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-diphenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42349018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).