4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole

C17H17F3N4 — CID 118864329

IUPAC4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole
SMILESCCc1[nH]ncc1Cn1cc(-c2ccc(F)c(C(C)(F)F)c2)cn1
InChIInChI=1S/C17H17F3N4/c1-3-16-13(7-21-23-16)10-24-9-12(8-22-24)11-4-5-15(18)14(6-11)17(2,19)20/h4-9H,3,10H2,1-2H3,(H,21,23)
InChIKeyMVGNHQREGRFEQQ-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.13
Rot. Bonds5

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

4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole (PubChem CID 118864329) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole
PubChem CID118864329
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole
SMILESCCc1[nH]ncc1Cn1cc(-c2ccc(F)c(C(C)(F)F)c2)cn1
InChIInChI=1S/C17H17F3N4/c1-3-16-13(7-21-23-16)10-24-9-12(8-22-24)11-4-5-15(18)14(6-11)17(2,19)20/h4-9H,3,10H2,1-2H3,(H,21,23)
InChIKeyMVGNHQREGRFEQQ-UHFFFAOYSA-N
XLogP4.13
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.13
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-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole?
The IUPAC name of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole (CID 118864329) is 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole is CCc1[nH]ncc1Cn1cc(-c2ccc(F)c(C(C)(F)F)c2)cn1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole?
The InChIKey is MVGNHQREGRFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4/c1-3-16-13(7-21-23-16)10-24-9-12(8-22-24)11-4-5-15(18)14(6-11)17(2,19)20/h4-9H,3,10H2,1-2H3,(H,21,23).
What are the key properties of 4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole?
4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-1-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole has a molecular weight of 334.35 g/mol, XLogP of 4.13, 5 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-[(5-ethyl-1H-pyrazol-4-yl)methyl]pyrazole is sourced from PubChem (CID 118864329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).