3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine

C24H31N3O — CID 166338722

IUPAC3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine
SMILESCCCC(Nc1c(C)nn(C(C)C)c1C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H31N3O/c1-6-10-23(25-24-18(4)26-27(17(2)3)19(24)5)20-13-15-22(16-14-20)28-21-11-8-7-9-12-21/h7-9,11-17,23,25H,6,10H2,1-5H3
InChIKeyJJEQBCYMGNVRFG-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.83
Rot. Bonds8

About 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine

3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine (PubChem CID 166338722) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine
PubChem CID166338722
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine
SMILESCCCC(Nc1c(C)nn(C(C)C)c1C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H31N3O/c1-6-10-23(25-24-18(4)26-27(17(2)3)19(24)5)20-13-15-22(16-14-20)28-21-11-8-7-9-12-21/h7-9,11-17,23,25H,6,10H2,1-5H3
InChIKeyJJEQBCYMGNVRFG-UHFFFAOYSA-N
XLogP6.83
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine (CID 166338722) is 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine is CCCC(Nc1c(C)nn(C(C)C)c1C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine?
The InChIKey is JJEQBCYMGNVRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-6-10-23(25-24-18(4)26-27(17(2)3)19(24)5)20-13-15-22(16-14-20)28-21-11-8-7-9-12-21/h7-9,11-17,23,25H,6,10H2,1-5H3.
What are the key properties of 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine?
3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine has a molecular weight of 377.53 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-(4-phenoxyphenyl)butyl]-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 166338722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).