4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole

C15H13F3N4 — CID 118864198

IUPAC4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
SMILESCC(F)(F)c1cc(-c2cnn(Cc3ccn[nH]3)c2)ccc1F
InChIInChI=1S/C15H13F3N4/c1-15(17,18)13-6-10(2-3-14(13)16)11-7-20-22(8-11)9-12-4-5-19-21-12/h2-8H,9H2,1H3,(H,19,21)
InChIKeyRQQJZPUPHSLLRR-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.57
Rot. Bonds4

About 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole

4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole (PubChem CID 118864198) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
PubChem CID118864198
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
SMILESCC(F)(F)c1cc(-c2cnn(Cc3ccn[nH]3)c2)ccc1F
InChIInChI=1S/C15H13F3N4/c1-15(17,18)13-6-10(2-3-14(13)16)11-7-20-22(8-11)9-12-4-5-19-21-12/h2-8H,9H2,1H3,(H,19,21)
InChIKeyRQQJZPUPHSLLRR-UHFFFAOYSA-N
XLogP3.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The IUPAC name of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole (CID 118864198) is 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole is CC(F)(F)c1cc(-c2cnn(Cc3ccn[nH]3)c2)ccc1F.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The InChIKey is RQQJZPUPHSLLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c1-15(17,18)13-6-10(2-3-14(13)16)11-7-20-22(8-11)9-12-4-5-19-21-12/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole has a molecular weight of 306.29 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole is sourced from PubChem (CID 118864198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).