1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one

C14H23N3O — CID 90105500

IUPAC1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one
SMILESCCCC(=O)c1cnn(C2CCC(N)CC2)c1C
InChIInChI=1S/C14H23N3O/c1-3-4-14(18)13-9-16-17(10(13)2)12-7-5-11(15)6-8-12/h9,11-12H,3-8,15H2,1-2H3
InChIKeyKZYMKRMSJIRNLG-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.62
Rot. Bonds4

About 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one

1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one (PubChem CID 90105500) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one
PubChem CID90105500
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one
SMILESCCCC(=O)c1cnn(C2CCC(N)CC2)c1C
InChIInChI=1S/C14H23N3O/c1-3-4-14(18)13-9-16-17(10(13)2)12-7-5-11(15)6-8-12/h9,11-12H,3-8,15H2,1-2H3
InChIKeyKZYMKRMSJIRNLG-UHFFFAOYSA-N
XLogP2.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one?
The IUPAC name of 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one (CID 90105500) is 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one?
The canonical SMILES for 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one is CCCC(=O)c1cnn(C2CCC(N)CC2)c1C.
What is the InChIKey of 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one?
The InChIKey is KZYMKRMSJIRNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-4-14(18)13-9-16-17(10(13)2)12-7-5-11(15)6-8-12/h9,11-12H,3-8,15H2,1-2H3.
What are the key properties of 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one?
1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one has a molecular weight of 249.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one is sourced from PubChem (CID 90105500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).