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

C14H20N4O3 — CID 58114316

IUPACpropan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(CO)c2C#N)CC1
InChIInChI=1S/C14H20N4O3/c1-10(2)21-14(20)17-5-3-12(4-6-17)18-13(7-15)11(9-19)8-16-18/h8,10,12,19H,3-6,9H2,1-2H3
InChIKeyHYTSNQJIGOYWJQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.43
Rot. Bonds3

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

propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114316) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58114316
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Namepropan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(CO)c2C#N)CC1
InChIInChI=1S/C14H20N4O3/c1-10(2)21-14(20)17-5-3-12(4-6-17)18-13(7-15)11(9-19)8-16-18/h8,10,12,19H,3-6,9H2,1-2H3
InChIKeyHYTSNQJIGOYWJQ-UHFFFAOYSA-N
XLogP1.43
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67609582
propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123836325
propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 58114329
4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67609601
propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514108
butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 86650126
4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 87416642
propan-2-yl 4-(1-cyanoethoxy)piperidine-1-carboxylate
CID 66743137
propan-2-yl 4-(pentan-2-ylamino)piperidine-1-carboxylate
CID 142975132
4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile
CID 123390773
(1-methylcyclopropyl) 4-[5-cyano-4-[[2-fluoro-4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenoxy]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 123825401
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 58114316) is propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc(CO)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HYTSNQJIGOYWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10(2)21-14(20)17-5-3-12(4-6-17)18-13(7-15)11(9-19)8-16-18/h8,10,12,19H,3-6,9H2,1-2H3.
What are the key properties of propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.43, 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-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).