(3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

C18H27N5O2 — CID 94816058

IUPAC(3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)n(CCC#N)n1
InChIInChI=1S/C18H27N5O2/c1-13-11-15(23(21-13)10-6-8-19)20-16(24)14-7-5-9-22(12-14)17(25)18(2,3)4/h11,14H,5-7,9-10,12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyFNPBZJGGLOXYDE-AWEZNQCLSA-N
MW345.45 g/mol
LogP2.33
Rot. Bonds4

About (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

(3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide (PubChem CID 94816058) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
PubChem CID94816058
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)n(CCC#N)n1
InChIInChI=1S/C18H27N5O2/c1-13-11-15(23(21-13)10-6-8-19)20-16(24)14-7-5-9-22(12-14)17(25)18(2,3)4/h11,14H,5-7,9-10,12H2,1-4H3,(H,20,24)/t14-/m0/s1
InChIKeyFNPBZJGGLOXYDE-AWEZNQCLSA-N
XLogP2.33
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide (CID 94816058) is (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)n(CCC#N)n1.
What is the InChIKey of (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
The InChIKey is FNPBZJGGLOXYDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13-11-15(23(21-13)10-6-8-19)20-16(24)14-7-5-9-22(12-14)17(25)18(2,3)4/h11,14H,5-7,9-10,12H2,1-4H3,(H,20,24)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
(3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 94816058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).