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

C12H16N4O3 — CID 67481976

IUPAC4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(O)c1cnn(C2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H16N4O3/c1-8(17)10-7-14-16(11(10)6-13)9-2-4-15(5-3-9)12(18)19/h7-9,17H,2-5H2,1H3,(H,18,19)
InChIKeyKCAKMXGOCXQFQJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.12
Rot. Bonds2

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

4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 67481976) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID67481976
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(O)c1cnn(C2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H16N4O3/c1-8(17)10-7-14-16(11(10)6-13)9-2-4-15(5-3-9)12(18)19/h7-9,17H,2-5H2,1H3,(H,18,19)
InChIKeyKCAKMXGOCXQFQJ-UHFFFAOYSA-N
XLogP1.12
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 67481976) is 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is CC(O)c1cnn(C2CCN(C(=O)O)CC2)c1C#N.
What is the InChIKey of 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is KCAKMXGOCXQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8(17)10-7-14-16(11(10)6-13)9-2-4-15(5-3-9)12(18)19/h7-9,17H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-cyano-4-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 1.12, 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-(1-hydroxyethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67481976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).