(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid

C11H13FN4O3 — CID 67607255

IUPAC(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESN#Cc1c(CO)cnn1[C@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C11H13FN4O3/c12-8-5-15(11(18)19)2-1-9(8)16-10(3-13)7(6-17)4-14-16/h4,8-9,17H,1-2,5-6H2,(H,18,19)/t8-,9-/m0/s1
InChIKeyGWQWFTSLFAZZDQ-IUCAKERBSA-N
MW268.25 g/mol
LogP0.51
Rot. Bonds2

About (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid

(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 67607255) has the molecular formula C11H13FN4O3 and a molecular weight of 268.25 g/mol. Its IUPAC name is (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID67607255
Molecular FormulaC11H13FN4O3
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Name(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESN#Cc1c(CO)cnn1[C@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C11H13FN4O3/c12-8-5-15(11(18)19)2-1-9(8)16-10(3-13)7(6-17)4-14-16/h4,8-9,17H,1-2,5-6H2,(H,18,19)/t8-,9-/m0/s1
InChIKeyGWQWFTSLFAZZDQ-IUCAKERBSA-N
XLogP0.51
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 123888532
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-(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-(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
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid (CID 67607255) is (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid is N#Cc1c(CO)cnn1[C@H]1CCN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is GWQWFTSLFAZZDQ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H13FN4O3/c12-8-5-15(11(18)19)2-1-9(8)16-10(3-13)7(6-17)4-14-16/h4,8-9,17H,1-2,5-6H2,(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 268.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 67607255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).