1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C16H27N3O — CID 116604079

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2ccn(C(C)C)n2)CC1
InChIInChI=1S/C16H27N3O/c1-12(2)19-9-6-14(18-19)10-15(20)16(11-17)7-4-13(3)5-8-16/h6,9,12-13H,4-5,7-8,10-11,17H2,1-3H3
InChIKeyPMUGMKIOWUENMO-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.73
Rot. Bonds5

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116604079) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID116604079
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC1CCC(CN)(C(=O)Cc2ccn(C(C)C)n2)CC1
InChIInChI=1S/C16H27N3O/c1-12(2)19-9-6-14(18-19)10-15(20)16(11-17)7-4-13(3)5-8-16/h6,9,12-13H,4-5,7-8,10-11,17H2,1-3H3
InChIKeyPMUGMKIOWUENMO-UHFFFAOYSA-N
XLogP2.73
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 116604079) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC1CCC(CN)(C(=O)Cc2ccn(C(C)C)n2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is PMUGMKIOWUENMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(2)19-9-6-14(18-19)10-15(20)16(11-17)7-4-13(3)5-8-16/h6,9,12-13H,4-5,7-8,10-11,17H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 277.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116604079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).