1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one

C16H27N3O — CID 116614352

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
SMILESCC(C)n1ccc(CC(=O)CC2(CN)CCCCC2)n1
InChIInChI=1S/C16H27N3O/c1-13(2)19-9-6-14(18-19)10-15(20)11-16(12-17)7-4-3-5-8-16/h6,9,13H,3-5,7-8,10-12,17H2,1-2H3
InChIKeyAPDMXXVTULQBRC-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.87
Rot. Bonds6

About 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one

1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one (PubChem CID 116614352) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
PubChem CID116614352
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
SMILESCC(C)n1ccc(CC(=O)CC2(CN)CCCCC2)n1
InChIInChI=1S/C16H27N3O/c1-13(2)19-9-6-14(18-19)10-15(20)11-16(12-17)7-4-3-5-8-16/h6,9,13H,3-5,7-8,10-12,17H2,1-2H3
InChIKeyAPDMXXVTULQBRC-UHFFFAOYSA-N
XLogP2.87
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-methylcyclohexanecarboxamide
CID 118793056
N-[(2S)-1-(1-fluorocyclopentyl)-4-[1-[3-(1-methylpyrazol-3-yl)-2-oxopropanoyl]cyclobutyl]-3-oxobutan-2-yl]acetamide
CID 158745919
2-[1-(1,1-Difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one
CID 170741104
2-[1-(1,1-Difluoroethyl)pyrazol-3-yl]-2-methylcyclopentan-1-one
CID 170741180
3-(4-Fluorophenyl)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 64772255
1-(4-Fluorophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 64783345
1-(1-Butan-2-ylpyrazol-3-yl)-3-(4-fluorophenyl)propan-2-one
CID 64783346
1-(2-Fluorophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 64783358
1-(1-Butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)propan-2-one
CID 64783359
1-(3-Fluorophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 64783926
1-(1-Butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)propan-2-one
CID 64783927

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one (CID 116614352) is 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one is CC(C)n1ccc(CC(=O)CC2(CN)CCCCC2)n1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one?
The InChIKey is APDMXXVTULQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)19-9-6-14(18-19)10-15(20)11-16(12-17)7-4-3-5-8-16/h6,9,13H,3-5,7-8,10-12,17H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one has a molecular weight of 277.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one is sourced from PubChem (CID 116614352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).