N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine

C16H12F3N3S — CID 69171306

IUPACN-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1N=Cc1ccsc1
InChIInChI=1S/C16H12F3N3S/c1-22-15(20-9-11-6-7-23-10-11)8-14(21-22)12-2-4-13(5-3-12)16(17,18)19/h2-10H,1H3
InChIKeyFKQLIKQCAMUSNN-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.92
Rot. Bonds3

About N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine

N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine (PubChem CID 69171306) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine.

Molecular Properties

Compound NameN-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine
PubChem CID69171306
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC NameN-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1N=Cc1ccsc1
InChIInChI=1S/C16H12F3N3S/c1-22-15(20-9-11-6-7-23-10-11)8-14(21-22)12-2-4-13(5-3-12)16(17,18)19/h2-10H,1H3
InChIKeyFKQLIKQCAMUSNN-UHFFFAOYSA-N
XLogP4.92
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine?
The IUPAC name of N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine (CID 69171306) is N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine.
What is the SMILES notation for N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine?
The canonical SMILES for N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine is Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1N=Cc1ccsc1.
What is the InChIKey of N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine?
The InChIKey is FKQLIKQCAMUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3S/c1-22-15(20-9-11-6-7-23-10-11)8-14(21-22)12-2-4-13(5-3-12)16(17,18)19/h2-10H,1H3.
What are the key properties of N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine?
N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine has a molecular weight of 335.35 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-1-thiophen-3-ylmethanimine is sourced from PubChem (CID 69171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).