(2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C17H29N3O — CID 100836629

IUPAC(2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)NC[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C17H29N3O/c1-11-7-6-8-15(9-11)10-18-17(21)12(2)16-13(3)19-20(5)14(16)4/h11-12,15H,6-10H2,1-5H3,(H,18,21)/t11-,12+,15+/m1/s1
InChIKeyAJRCADFFDLKBKU-XUJVJEKNSA-N
MW291.44 g/mol
LogP3.08
Rot. Bonds4

About (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 100836629) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID100836629
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)NC[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C17H29N3O/c1-11-7-6-8-15(9-11)10-18-17(21)12(2)16-13(3)19-20(5)14(16)4/h11-12,15H,6-10H2,1-5H3,(H,18,21)/t11-,12+,15+/m1/s1
InChIKeyAJRCADFFDLKBKU-XUJVJEKNSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 100836629) is (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@H](C)C(=O)NC[C@H]1CCC[C@@H](C)C1.
What is the InChIKey of (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is AJRCADFFDLKBKU-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H29N3O/c1-11-7-6-8-15(9-11)10-18-17(21)12(2)16-13(3)19-20(5)14(16)4/h11-12,15H,6-10H2,1-5H3,(H,18,21)/t11-,12+,15+/m1/s1.
What are the key properties of (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 291.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 100836629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).