5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine

C17H15F3N4O — CID 135066066

IUPAC5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccccc3C(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C17H15F3N4O/c1-25-12-8-6-11(7-9-12)21-15-10-16(24-23-15)22-14-5-3-2-4-13(14)17(18,19)20/h2-10H,1H3,(H3,21,22,23,24)
InChIKeyMHXFTWDVYKEUKX-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.92
Rot. Bonds5

About 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine

5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine (PubChem CID 135066066) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
PubChem CID135066066
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
SMILESCOc1ccc(Nc2cc(Nc3ccccc3C(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C17H15F3N4O/c1-25-12-8-6-11(7-9-12)21-15-10-16(24-23-15)22-14-5-3-2-4-13(14)17(18,19)20/h2-10H,1H3,(H3,21,22,23,24)
InChIKeyMHXFTWDVYKEUKX-UHFFFAOYSA-N
XLogP4.92
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine (CID 135066066) is 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine is COc1ccc(Nc2cc(Nc3ccccc3C(F)(F)F)n[nH]2)cc1.
What is the InChIKey of 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
The InChIKey is MHXFTWDVYKEUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-25-12-8-6-11(7-9-12)21-15-10-16(24-23-15)22-14-5-3-2-4-13(14)17(18,19)20/h2-10H,1H3,(H3,21,22,23,24).
What are the key properties of 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine?
5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine has a molecular weight of 348.33 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-methoxyphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 135066066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).