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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Related Compounds

N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190778
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
CID 151428103
1-Methyl-4-phenyl-1H-pyrazole
CID 13692442
3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 45227951
1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56861411
US10155727, Example 44
CID 118864198
US10155727, Example 34
CID 118864199
US10155727, Example 55
CID 118864216
US10155727, Example 54
CID 118864218
US10155727, Example 38
CID 118864252
US10155727, Example 32
CID 118864263
US10155727, Example 41
CID 118864287

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).