5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine

C13H14ClF3N4 — CID 66010914

IUPAC5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3N4/c1-3-21-12(11(18)7(2)20-21)19-10-5-4-8(6-9(10)14)13(15,16)17/h4-6,19H,3,18H2,1-2H3
InChIKeyWTCYVPXMTNGQFK-UHFFFAOYSA-N
MW318.73 g/mol
LogP4.21
Rot. Bonds3

About 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine

5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine (PubChem CID 66010914) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine
PubChem CID66010914
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC Name5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H14ClF3N4/c1-3-21-12(11(18)7(2)20-21)19-10-5-4-8(6-9(10)14)13(15,16)17/h4-6,19H,3,18H2,1-2H3
InChIKeyWTCYVPXMTNGQFK-UHFFFAOYSA-N
XLogP4.21
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine (CID 66010914) is 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine is CCn1nc(C)c(N)c1Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine?
The InChIKey is WTCYVPXMTNGQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c1-3-21-12(11(18)7(2)20-21)19-10-5-4-8(6-9(10)14)13(15,16)17/h4-6,19H,3,18H2,1-2H3.
What are the key properties of 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine?
5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine has a molecular weight of 318.73 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine is sourced from PubChem (CID 66010914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).