1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine

C13H25N3O — CID 106457366

IUPAC1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine
SMILESCc1nn(CCOCC(C)C)c(C)c1C(C)N
InChIInChI=1S/C13H25N3O/c1-9(2)8-17-7-6-16-12(5)13(10(3)14)11(4)15-16/h9-10H,6-8,14H2,1-5H3
InChIKeyBLKNBTGKEHQOPK-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.19
Rot. Bonds6

About 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine

1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine (PubChem CID 106457366) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine
PubChem CID106457366
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine
SMILESCc1nn(CCOCC(C)C)c(C)c1C(C)N
InChIInChI=1S/C13H25N3O/c1-9(2)8-17-7-6-16-12(5)13(10(3)14)11(4)15-16/h9-10H,6-8,14H2,1-5H3
InChIKeyBLKNBTGKEHQOPK-UHFFFAOYSA-N
XLogP2.19
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864
1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
CID 79228688
N-[2-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethyl]-2-methylpropan-2-amine
CID 106458285
1-[1-(2-ethoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62730461
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 94575228
N-[2-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethyl]cyclopropanamine
CID 106458283
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62730460
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 103183818
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62731733
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104567000
1-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62729112
2-[4-(1-methoxyethyl)-3,5-dimethylpyrazol-1-yl]ethanamine
CID 102543541

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine (CID 106457366) is 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine is Cc1nn(CCOCC(C)C)c(C)c1C(C)N.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine?
The InChIKey is BLKNBTGKEHQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-9(2)8-17-7-6-16-12(5)13(10(3)14)11(4)15-16/h9-10H,6-8,14H2,1-5H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine?
1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine has a molecular weight of 239.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 106457366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).