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

C17H17F3N4 — CID 130466755

IUPAC4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cn1cc(-c2ccc(F)c(C(C)(F)F)c2)cn1
InChIInChI=1S/C17H17F3N4/c1-10-14(11(2)23-22-10)9-24-8-13(7-21-24)12-4-5-16(18)15(6-12)17(3,19)20/h4-8H,9H2,1-3H3,(H,22,23)
InChIKeyBRIBVXPWUHZXBX-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.19
Rot. Bonds4

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

4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 130466755) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole
PubChem CID130466755
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cn1cc(-c2ccc(F)c(C(C)(F)F)c2)cn1
InChIInChI=1S/C17H17F3N4/c1-10-14(11(2)23-22-10)9-24-8-13(7-21-24)12-4-5-16(18)15(6-12)17(3,19)20/h4-8H,9H2,1-3H3,(H,22,23)
InChIKeyBRIBVXPWUHZXBX-UHFFFAOYSA-N
XLogP4.19
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole (CID 130466755) is 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1Cn1cc(-c2ccc(F)c(C(C)(F)F)c2)cn1.
What is the InChIKey of 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is BRIBVXPWUHZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4/c1-10-14(11(2)23-22-10)9-24-8-13(7-21-24)12-4-5-16(18)15(6-12)17(3,19)20/h4-8H,9H2,1-3H3,(H,22,23).
What are the key properties of 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 334.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(1,1-difluoroethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 130466755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).