3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine

C17H33N3 — CID 79225074

IUPAC3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine
SMILESCc1nn(CCC(C)C)c(C)c1CC(C)CNC(C)C
InChIInChI=1S/C17H33N3/c1-12(2)8-9-20-16(7)17(15(6)19-20)10-14(5)11-18-13(3)4/h12-14,18H,8-11H2,1-7H3
InChIKeyLXRQLJBCIBBZNJ-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.72
Rot. Bonds8

About 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine

3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine (PubChem CID 79225074) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine
PubChem CID79225074
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine
SMILESCc1nn(CCC(C)C)c(C)c1CC(C)CNC(C)C
InChIInChI=1S/C17H33N3/c1-12(2)8-9-20-16(7)17(15(6)19-20)10-14(5)11-18-13(3)4/h12-14,18H,8-11H2,1-7H3
InChIKeyLXRQLJBCIBBZNJ-UHFFFAOYSA-N
XLogP3.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine (CID 79225074) is 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine is Cc1nn(CCC(C)C)c(C)c1CC(C)CNC(C)C.
What is the InChIKey of 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine?
The InChIKey is LXRQLJBCIBBZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-12(2)8-9-20-16(7)17(15(6)19-20)10-14(5)11-18-13(3)4/h12-14,18H,8-11H2,1-7H3.
What are the key properties of 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine?
3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine has a molecular weight of 279.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-methyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 79225074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).