4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine

C19H18F3N3 — CID 170270507

IUPAC4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine
SMILESC=C=C1C=C(C2=NN=C(C(F)F)C2)C=CN1CC1=C(F)C=CCC1C
InChIInChI=1S/C19H18F3N3/c1-3-14-9-13(17-10-18(19(21)22)24-23-17)7-8-25(14)11-15-12(2)5-4-6-16(15)20/h4,6-9,12,19H,1,5,10-11H2,2H3
InChIKeyKYXSEULFDCKWNI-UHFFFAOYSA-N
MW345.37 g/mol
LogP4.70
Rot. Bonds4

About 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine

4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine (PubChem CID 170270507) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine
PubChem CID170270507
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine
SMILESC=C=C1C=C(C2=NN=C(C(F)F)C2)C=CN1CC1=C(F)C=CCC1C
InChIInChI=1S/C19H18F3N3/c1-3-14-9-13(17-10-18(19(21)22)24-23-17)7-8-25(14)11-15-12(2)5-4-6-16(15)20/h4,6-9,12,19H,1,5,10-11H2,2H3
InChIKeyKYXSEULFDCKWNI-UHFFFAOYSA-N
XLogP4.70
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine?
The IUPAC name of 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine (CID 170270507) is 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine.
What is the SMILES notation for 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine?
The canonical SMILES for 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine is C=C=C1C=C(C2=NN=C(C(F)F)C2)C=CN1CC1=C(F)C=CCC1C.
What is the InChIKey of 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine?
The InChIKey is KYXSEULFDCKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-3-14-9-13(17-10-18(19(21)22)24-23-17)7-8-25(14)11-15-12(2)5-4-6-16(15)20/h4,6-9,12,19H,1,5,10-11H2,2H3.
What are the key properties of 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine?
4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine has a molecular weight of 345.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine is sourced from PubChem (CID 170270507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).