4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C11H14N4O3 — CID 66892833

IUPAC4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESN#Cc1c(CO)cnn1C1CCN(C(=O)O)CC1
InChIInChI=1S/C11H14N4O3/c12-5-10-8(7-16)6-13-15(10)9-1-3-14(4-2-9)11(17)18/h6,9,16H,1-4,7H2,(H,17,18)
InChIKeyLRJUWTOHJJAEAT-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.56
Rot. Bonds2

About 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 66892833) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID66892833
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESN#Cc1c(CO)cnn1C1CCN(C(=O)O)CC1
InChIInChI=1S/C11H14N4O3/c12-5-10-8(7-16)6-13-15(10)9-1-3-14(4-2-9)11(17)18/h6,9,16H,1-4,7H2,(H,17,18)
InChIKeyLRJUWTOHJJAEAT-UHFFFAOYSA-N
XLogP0.56
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
4-[5-Cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 88314332
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
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
isopropyl 4-(5-cyano-4-(1-hydroxyethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114317
4-(5-Cyano-4-ethenylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 67481944
4-[5-Cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67481976

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 66892833) is 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is N#Cc1c(CO)cnn1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is LRJUWTOHJJAEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c12-5-10-8(7-16)6-13-15(10)9-1-3-14(4-2-9)11(17)18/h6,9,16H,1-4,7H2,(H,17,18).
What are the key properties of 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66892833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).