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

C17H29N3O — CID 116604011

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2(CN)CCC(C)CC2)n1
InChIInChI=1S/C17H29N3O/c1-4-14(3)20-10-7-15(19-20)11-16(21)17(12-18)8-5-13(2)6-9-17/h7,10,13-14H,4-6,8-9,11-12,18H2,1-3H3
InChIKeyJZVHYUWCPYYXSR-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.12
Rot. Bonds6

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

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116604011) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID116604011
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2(CN)CCC(C)CC2)n1
InChIInChI=1S/C17H29N3O/c1-4-14(3)20-10-7-15(19-20)11-16(21)17(12-18)8-5-13(2)6-9-17/h7,10,13-14H,4-6,8-9,11-12,18H2,1-3H3
InChIKeyJZVHYUWCPYYXSR-UHFFFAOYSA-N
XLogP3.12
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[1-(aminomethyl)cyclopropyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116601130
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116604079
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567499
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 65395111
2-(1-butan-2-ylpyrazol-3-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572754
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116604110
[1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-propan-2-ylcyclohexyl]methanamine
CID 65425655
1-[1-(aminomethyl)cyclopentyl]-2-(1-cyclopentylpyrazol-3-yl)ethanone
CID 116601079
1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116582497
1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
5-(1-butan-2-ylpyrazol-3-yl)-4-methylpent-3-en-1-amine
CID 79592685

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 116604011) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)C2(CN)CCC(C)CC2)n1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is JZVHYUWCPYYXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-14(3)20-10-7-15(19-20)11-16(21)17(12-18)8-5-13(2)6-9-17/h7,10,13-14H,4-6,8-9,11-12,18H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 291.44 g/mol, XLogP of 3.12, 6 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-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116604011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).