1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine

C22H27N3O — CID 166338702

IUPAC1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine
SMILESCCCC(Nc1c(C)nn(C)c1C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27N3O/c1-5-9-21(23-22-16(2)24-25(4)17(22)3)18-12-14-20(15-13-18)26-19-10-7-6-8-11-19/h6-8,10-15,21,23H,5,9H2,1-4H3
InChIKeyYGUDVCILRDMMEO-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.78
Rot. Bonds7

About 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine

1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine (PubChem CID 166338702) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine
PubChem CID166338702
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine
SMILESCCCC(Nc1c(C)nn(C)c1C)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27N3O/c1-5-9-21(23-22-16(2)24-25(4)17(22)3)18-12-14-20(15-13-18)26-19-10-7-6-8-11-19/h6-8,10-15,21,23H,5,9H2,1-4H3
InChIKeyYGUDVCILRDMMEO-UHFFFAOYSA-N
XLogP5.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine?
The IUPAC name of 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine (CID 166338702) is 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine.
What is the SMILES notation for 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine?
The canonical SMILES for 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine is CCCC(Nc1c(C)nn(C)c1C)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine?
The InChIKey is YGUDVCILRDMMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-5-9-21(23-22-16(2)24-25(4)17(22)3)18-12-14-20(15-13-18)26-19-10-7-6-8-11-19/h6-8,10-15,21,23H,5,9H2,1-4H3.
What are the key properties of 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine?
1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine has a molecular weight of 349.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[1-(4-phenoxyphenyl)butyl]pyrazol-4-amine is sourced from PubChem (CID 166338702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).