3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole

C15H13F3N4 — CID 118864388

IUPAC3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole
SMILESCc1cc(Cn2cc(-c3ccc(F)c(C(F)F)c3)cn2)n[nH]1
InChIInChI=1S/C15H13F3N4/c1-9-4-12(21-20-9)8-22-7-11(6-19-22)10-2-3-14(16)13(5-10)15(17)18/h2-7,15H,8H2,1H3,(H,20,21)
InChIKeyMACPRACNPYALGP-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.71
Rot. Bonds4

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

3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole (PubChem CID 118864388) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole
PubChem CID118864388
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole
SMILESCc1cc(Cn2cc(-c3ccc(F)c(C(F)F)c3)cn2)n[nH]1
InChIInChI=1S/C15H13F3N4/c1-9-4-12(21-20-9)8-22-7-11(6-19-22)10-2-3-14(16)13(5-10)15(17)18/h2-7,15H,8H2,1H3,(H,20,21)
InChIKeyMACPRACNPYALGP-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole?
The IUPAC name of 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole (CID 118864388) is 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole?
The canonical SMILES for 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole is Cc1cc(Cn2cc(-c3ccc(F)c(C(F)F)c3)cn2)n[nH]1.
What is the InChIKey of 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole?
The InChIKey is MACPRACNPYALGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c1-9-4-12(21-20-9)8-22-7-11(6-19-22)10-2-3-14(16)13(5-10)15(17)18/h2-7,15H,8H2,1H3,(H,20,21).
What are the key properties of 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole?
3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole has a molecular weight of 306.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(difluoromethyl)-4-fluorophenyl]pyrazol-1-yl]methyl]-5-methyl-1H-pyrazole is sourced from PubChem (CID 118864388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).