4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine

C26H27N3O4 — CID 1125244

IUPAC4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine
SMILESCOc1ccc(Cc2nn(-c3ccccc3)c(N)c2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-30-21-12-10-17(15-23(21)32-3)14-20-25(18-11-13-22(31-2)24(16-18)33-4)26(27)29(28-20)19-8-6-5-7-9-19/h5-13,15-16H,14,27H2,1-4H3
InChIKeyDZIIOCXFOKNQTI-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.75
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine

4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine (PubChem CID 1125244) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine
PubChem CID1125244
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine
SMILESCOc1ccc(Cc2nn(-c3ccccc3)c(N)c2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-30-21-12-10-17(15-23(21)32-3)14-20-25(18-11-13-22(31-2)24(16-18)33-4)26(27)29(28-20)19-8-6-5-7-9-19/h5-13,15-16H,14,27H2,1-4H3
InChIKeyDZIIOCXFOKNQTI-UHFFFAOYSA-N
XLogP4.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine (CID 1125244) is 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine is COc1ccc(Cc2nn(-c3ccccc3)c(N)c2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine?
The InChIKey is DZIIOCXFOKNQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-30-21-12-10-17(15-23(21)32-3)14-20-25(18-11-13-22(31-2)24(16-18)33-4)26(27)29(28-20)19-8-6-5-7-9-19/h5-13,15-16H,14,27H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine?
4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine has a molecular weight of 445.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 1125244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).