1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine

C11H9ClF3N3O — CID 118560463

IUPAC1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine
SMILESNc1ccn(Cc2ccc(Cl)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C11H9ClF3N3O/c12-8-2-1-7(5-9(8)19-11(13,14)15)6-18-4-3-10(16)17-18/h1-5H,6H2,(H2,16,17)
InChIKeyZHOJGFOZFFHYJL-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.07
Rot. Bonds3

About 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine

1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine (PubChem CID 118560463) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine
PubChem CID118560463
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine
SMILESNc1ccn(Cc2ccc(Cl)c(OC(F)(F)F)c2)n1
InChIInChI=1S/C11H9ClF3N3O/c12-8-2-1-7(5-9(8)19-11(13,14)15)6-18-4-3-10(16)17-18/h1-5H,6H2,(H2,16,17)
InChIKeyZHOJGFOZFFHYJL-UHFFFAOYSA-N
XLogP3.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine (CID 118560463) is 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine is Nc1ccn(Cc2ccc(Cl)c(OC(F)(F)F)c2)n1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine?
The InChIKey is ZHOJGFOZFFHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c12-8-2-1-7(5-9(8)19-11(13,14)15)6-18-4-3-10(16)17-18/h1-5H,6H2,(H2,16,17).
What are the key properties of 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine?
1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine has a molecular weight of 291.66 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazol-3-amine is sourced from PubChem (CID 118560463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).