1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine

C17H31N3 — CID 64738078

IUPAC1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C2CCC(C)C(C)C2)c1C
InChIInChI=1S/C17H31N3/c1-6-15(18)10-17-13(4)19-20(14(17)5)16-8-7-11(2)12(3)9-16/h11-12,15-16H,6-10,18H2,1-5H3
InChIKeyNAQMVJCSJRZMPV-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.78
Rot. Bonds4

About 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine

1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 64738078) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID64738078
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C2CCC(C)C(C)C2)c1C
InChIInChI=1S/C17H31N3/c1-6-15(18)10-17-13(4)19-20(14(17)5)16-8-7-11(2)12(3)9-16/h11-12,15-16H,6-10,18H2,1-5H3
InChIKeyNAQMVJCSJRZMPV-UHFFFAOYSA-N
XLogP3.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine (CID 64738078) is 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(C2CCC(C)C(C)C2)c1C.
What is the InChIKey of 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is NAQMVJCSJRZMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-6-15(18)10-17-13(4)19-20(14(17)5)16-8-7-11(2)12(3)9-16/h11-12,15-16H,6-10,18H2,1-5H3.
What are the key properties of 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 277.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 64738078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).