1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one

C15H25N3O — CID 103024175

IUPAC1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one
SMILESCn1nccc1CCC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C15H25N3O/c1-18-13(7-10-17-18)5-6-14(19)11-15(12-16)8-3-2-4-9-15/h7,10H,2-6,8-9,11-12,16H2,1H3
InChIKeyLEJOATVBLMNLOH-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.22
Rot. Bonds6

About 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one

1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one (PubChem CID 103024175) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one
PubChem CID103024175
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one
SMILESCn1nccc1CCC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C15H25N3O/c1-18-13(7-10-17-18)5-6-14(19)11-15(12-16)8-3-2-4-9-15/h7,10H,2-6,8-9,11-12,16H2,1H3
InChIKeyLEJOATVBLMNLOH-UHFFFAOYSA-N
XLogP2.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one (CID 103024175) is 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one is Cn1nccc1CCC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one?
The InChIKey is LEJOATVBLMNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-18-13(7-10-17-18)5-6-14(19)11-15(12-16)8-3-2-4-9-15/h7,10H,2-6,8-9,11-12,16H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one?
1-[1-(aminomethyl)cyclohexyl]-4-(2-methylpyrazol-3-yl)butan-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.22, 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]-4-(2-methylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 103024175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).