1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine

C18H27N3 — CID 82699660

IUPAC1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine
SMILESCCc1cc(CC)n(-c2ccc(CC(N)CC)c(C)c2)n1
InChIInChI=1S/C18H27N3/c1-5-15(19)11-14-8-9-18(10-13(14)4)21-17(7-3)12-16(6-2)20-21/h8-10,12,15H,5-7,11,19H2,1-4H3
InChIKeyPAGXHBXWKQWBRI-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine

1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine (PubChem CID 82699660) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine
PubChem CID82699660
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine
SMILESCCc1cc(CC)n(-c2ccc(CC(N)CC)c(C)c2)n1
InChIInChI=1S/C18H27N3/c1-5-15(19)11-14-8-9-18(10-13(14)4)21-17(7-3)12-16(6-2)20-21/h8-10,12,15H,5-7,11,19H2,1-4H3
InChIKeyPAGXHBXWKQWBRI-UHFFFAOYSA-N
XLogP3.59
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine (CID 82699660) is 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine is CCc1cc(CC)n(-c2ccc(CC(N)CC)c(C)c2)n1.
What is the InChIKey of 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine?
The InChIKey is PAGXHBXWKQWBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-5-15(19)11-14-8-9-18(10-13(14)4)21-17(7-3)12-16(6-2)20-21/h8-10,12,15H,5-7,11,19H2,1-4H3.
What are the key properties of 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine?
1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine has a molecular weight of 285.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diethylpyrazol-1-yl)-2-methylphenyl]butan-2-amine is sourced from PubChem (CID 82699660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).