4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole

C16H15F3N4 — CID 118864282

IUPAC4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
SMILESCn1cc(Cn2cc(-c3ccc(F)c(C(C)(F)F)c3)cn2)cn1
InChIInChI=1S/C16H15F3N4/c1-16(18,19)14-5-12(3-4-15(14)17)13-7-21-23(10-13)9-11-6-20-22(2)8-11/h3-8,10H,9H2,1-2H3
InChIKeyDDNUGAKPXYMUKR-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole

4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole (PubChem CID 118864282) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
PubChem CID118864282
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
SMILESCn1cc(Cn2cc(-c3ccc(F)c(C(C)(F)F)c3)cn2)cn1
InChIInChI=1S/C16H15F3N4/c1-16(18,19)14-5-12(3-4-15(14)17)13-7-21-23(10-13)9-11-6-20-22(2)8-11/h3-8,10H,9H2,1-2H3
InChIKeyDDNUGAKPXYMUKR-UHFFFAOYSA-N
XLogP3.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
The IUPAC name of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole (CID 118864282) is 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole is Cn1cc(Cn2cc(-c3ccc(F)c(C(C)(F)F)c3)cn2)cn1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
The InChIKey is DDNUGAKPXYMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-16(18,19)14-5-12(3-4-15(14)17)13-7-21-23(10-13)9-11-6-20-22(2)8-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole?
4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole has a molecular weight of 320.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole is sourced from PubChem (CID 118864282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).