(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

C13H21N3O2 — CID 42552400

IUPAC(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CN1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-9-12(10(2)15(3)14-9)8-16-6-4-5-11(7-16)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyFNGRNZUAQOUBHP-NSHDSACASA-N
MW251.33 g/mol
LogP1.33
Rot. Bonds3

About (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 42552400) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
PubChem CID42552400
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CN1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-9-12(10(2)15(3)14-9)8-16-6-4-5-11(7-16)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyFNGRNZUAQOUBHP-NSHDSACASA-N
XLogP1.33
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (CID 42552400) is (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is Cc1nn(C)c(C)c1CN1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FNGRNZUAQOUBHP-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-12(10(2)15(3)14-9)8-16-6-4-5-11(7-16)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
(3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 42552400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).