1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine

C18H27N3 — CID 62728577

IUPAC1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(Cc2ccc(C(C)(C)C)cc2)c(C)c1C(C)N
InChIInChI=1S/C18H27N3/c1-12(19)17-13(2)20-21(14(17)3)11-15-7-9-16(10-8-15)18(4,5)6/h7-10,12H,11,19H2,1-6H3
InChIKeyRQQRMAMXKXGCFP-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.87
Rot. Bonds3

About 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine

1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine (PubChem CID 62728577) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
PubChem CID62728577
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
SMILESCc1nn(Cc2ccc(C(C)(C)C)cc2)c(C)c1C(C)N
InChIInChI=1S/C18H27N3/c1-12(19)17-13(2)20-21(14(17)3)11-15-7-9-16(10-8-15)18(4,5)6/h7-10,12H,11,19H2,1-6H3
InChIKeyRQQRMAMXKXGCFP-UHFFFAOYSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine (CID 62728577) is 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine is Cc1nn(Cc2ccc(C(C)(C)C)cc2)c(C)c1C(C)N.
What is the InChIKey of 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine?
The InChIKey is RQQRMAMXKXGCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-12(19)17-13(2)20-21(14(17)3)11-15-7-9-16(10-8-15)18(4,5)6/h7-10,12H,11,19H2,1-6H3.
What are the key properties of 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine?
1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine has a molecular weight of 285.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 62728577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).