propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate

C15H22N4O3 — CID 58114317

IUPACpropan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(C(C)O)c2C#N)CC1
InChIInChI=1S/C15H22N4O3/c1-10(2)22-15(21)18-6-4-12(5-7-18)19-14(8-16)13(9-17-19)11(3)20/h9-12,20H,4-7H2,1-3H3
InChIKeyMPRWSIZISHIRKI-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.99
Rot. Bonds3

About propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114317) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58114317
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Namepropan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(C(C)O)c2C#N)CC1
InChIInChI=1S/C15H22N4O3/c1-10(2)22-15(21)18-6-4-12(5-7-18)19-14(8-16)13(9-17-19)11(3)20/h9-12,20H,4-7H2,1-3H3
InChIKeyMPRWSIZISHIRKI-UHFFFAOYSA-N
XLogP1.99
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67607255
4-[5-Cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67609601
tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 141335386
Tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 141335401
n-Boc-4-(2-cyclopropyl-4-hydroxymethyl-2h-pyrazol-3-yl)-piperidine
CID 21097374
tert-butyl 4-(5-cyano-4-(hydroxymethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114292
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
Isopropyl 4-(5-cyano-4-(hydroxymethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114316
4-[5-Cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 66892833
4-[5-Cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67481976
tert-butyl 4-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 69345851

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 58114317) is propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc(C(C)O)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is MPRWSIZISHIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-10(2)22-15(21)18-6-4-12(5-7-18)19-14(8-16)13(9-17-19)11(3)20/h9-12,20H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).