3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine

C21H25N3O — CID 11616976

IUPAC3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine
SMILESCCc1ccc(Oc2cccc(-n3nc(C(C)(C)C)cc3N)c2)cc1
InChIInChI=1S/C21H25N3O/c1-5-15-9-11-17(12-10-15)25-18-8-6-7-16(13-18)24-20(22)14-19(23-24)21(2,3)4/h6-14H,5,22H2,1-4H3
InChIKeyDEAGXEGDOHKYJQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.11
Rot. Bonds4

About 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine

3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine (PubChem CID 11616976) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine
PubChem CID11616976
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine
SMILESCCc1ccc(Oc2cccc(-n3nc(C(C)(C)C)cc3N)c2)cc1
InChIInChI=1S/C21H25N3O/c1-5-15-9-11-17(12-10-15)25-18-8-6-7-16(13-18)24-20(22)14-19(23-24)21(2,3)4/h6-14H,5,22H2,1-4H3
InChIKeyDEAGXEGDOHKYJQ-UHFFFAOYSA-N
XLogP5.11
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine (CID 11616976) is 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine is CCc1ccc(Oc2cccc(-n3nc(C(C)(C)C)cc3N)c2)cc1.
What is the InChIKey of 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine?
The InChIKey is DEAGXEGDOHKYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-5-15-9-11-17(12-10-15)25-18-8-6-7-16(13-18)24-20(22)14-19(23-24)21(2,3)4/h6-14H,5,22H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine?
3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine has a molecular weight of 335.45 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[3-(4-ethylphenoxy)phenyl]pyrazol-5-amine is sourced from PubChem (CID 11616976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).