1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine

C11H11F3N4 — CID 10198989

IUPAC1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine
SMILESCn1nc(-c2cccc(C(F)(F)F)c2)c(N)c1N
InChIInChI=1S/C11H11F3N4/c1-18-10(16)8(15)9(17-18)6-3-2-4-7(5-6)11(12,13)14/h2-5H,15-16H2,1H3
InChIKeyQRQLCGRHFQTFSX-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.27
Rot. Bonds1

About 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine

1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine (PubChem CID 10198989) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine
PubChem CID10198989
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine
SMILESCn1nc(-c2cccc(C(F)(F)F)c2)c(N)c1N
InChIInChI=1S/C11H11F3N4/c1-18-10(16)8(15)9(17-18)6-3-2-4-7(5-6)11(12,13)14/h2-5H,15-16H2,1H3
InChIKeyQRQLCGRHFQTFSX-UHFFFAOYSA-N
XLogP2.27
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine?
The IUPAC name of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine (CID 10198989) is 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine is Cn1nc(-c2cccc(C(F)(F)F)c2)c(N)c1N.
What is the InChIKey of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine?
The InChIKey is QRQLCGRHFQTFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-18-10(16)8(15)9(17-18)6-3-2-4-7(5-6)11(12,13)14/h2-5H,15-16H2,1H3.
What are the key properties of 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine?
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine has a molecular weight of 256.23 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4,5-diamine is sourced from PubChem (CID 10198989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).