1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid

C12H16N4O2 — CID 63758860

IUPAC1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid
SMILESCc1nn(C)c(N2CCC(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-10(7-13)11(15(2)14-8)16-5-3-9(4-6-16)12(17)18/h9H,3-6H2,1-2H3,(H,17,18)
InChIKeyAHJWKUVRKBFNNM-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.90
Rot. Bonds2

About 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid

1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid (PubChem CID 63758860) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid
PubChem CID63758860
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid
SMILESCc1nn(C)c(N2CCC(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-10(7-13)11(15(2)14-8)16-5-3-9(4-6-16)12(17)18/h9H,3-6H2,1-2H3,(H,17,18)
InChIKeyAHJWKUVRKBFNNM-UHFFFAOYSA-N
XLogP0.90
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-(4-propan-2-ylpiperidin-1-yl)pyrazole-4-carbonitrile
CID 103495549
5-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile
CID 106835917
1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid
CID 63758170
3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoic acid
CID 63758516
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-4-ethylpiperidine-4-carboxylic acid
CID 63757489
1,3-dimethyl-5-(1-oxo-1,4-thiazinan-4-yl)pyrazole-4-carbonitrile
CID 55242702
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-N-methylpiperidine-3-carboxamide
CID 103195546
3-[1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidin-3-yl]butanoic acid
CID 81048188
methyl 3-[4-(4-cyano-1,3-dimethylpyrazol-5-yl)piperazin-1-yl]propanoate
CID 115534614
5-(3-aminoazetidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 65249409
5-(3,5-dimethylpiperazin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758006
5-[4-(2-cyanopropan-2-yl)piperazin-1-yl]-1,3-dimethylpyrazole-4-carbonitrile
CID 63756972

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid (CID 63758860) is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid is Cc1nn(C)c(N2CCC(C(=O)O)CC2)c1C#N.
What is the InChIKey of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid?
The InChIKey is AHJWKUVRKBFNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-10(7-13)11(15(2)14-8)16-5-3-9(4-6-16)12(17)18/h9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid?
1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63758860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).