(1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate

C21H31N5O5S — CID 67608053

IUPAC(1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COC4CCN(S(C)(=O)=O)CC4)c3C#N)CC2)CC1
InChIInChI=1S/C21H31N5O5S/c1-21(7-8-21)31-20(27)24-9-3-17(4-10-24)26-19(13-22)16(14-23-26)15-30-18-5-11-25(12-6-18)32(2,28)29/h14,17-18H,3-12,15H2,1-2H3
InChIKeyKLSLUQZBAVDFHO-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.02
Rot. Bonds6

About (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67608053) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67608053
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name(1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(n3ncc(COC4CCN(S(C)(=O)=O)CC4)c3C#N)CC2)CC1
InChIInChI=1S/C21H31N5O5S/c1-21(7-8-21)31-20(27)24-9-3-17(4-10-24)26-19(13-22)16(14-23-26)15-30-18-5-11-25(12-6-18)32(2,28)29/h14,17-18H,3-12,15H2,1-2H3
InChIKeyKLSLUQZBAVDFHO-UHFFFAOYSA-N
XLogP2.02
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(1-Methylcyclopropyl) 4-[5-cyano-4-[(5,6-difluorocyclohexa-2,4-dien-1-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 70825450
4-[5-Cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 88314332
Tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 123888532
Isopropyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114294
tert-butyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114310
4-[5-Cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67609118
butyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86650125
4-[5-Cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 87193962
Tert-butyl 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 123208643
4-[(1-Methylsulfonylpiperidin-4-yl)oxymethyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
CID 151523600

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67608053) is (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(n3ncc(COC4CCN(S(C)(=O)=O)CC4)c3C#N)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KLSLUQZBAVDFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-21(7-8-21)31-20(27)24-9-3-17(4-10-24)26-19(13-22)16(14-23-26)15-30-18-5-11-25(12-6-18)32(2,28)29/h14,17-18H,3-12,15H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[5-cyano-4-[(1-methylsulfonylpiperidin-4-yl)oxymethyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67608053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).