4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C24H20F4N6 — CID 160557016

IUPAC4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3cc(F)cc(F)c3)cn2)n(C)n1.Fc1cc(F)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C15H14F2N4.C9H6F2N2/c1-10-3-15(20(2)19-10)9-21-8-12(7-18-21)11-4-13(16)6-14(17)5-11;10-8-1-6(2-9(11)3-8)7-4-12-13-5-7/h3-8H,9H2,1-2H3;1-5H,(H,12,13)
InChIKeyQYUYAFSYGWJMKS-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.27
Rot. Bonds4

About 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 160557016) has the molecular formula C24H20F4N6 and a molecular weight of 468.46 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID160557016
Molecular FormulaC24H20F4N6
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3cc(F)cc(F)c3)cn2)n(C)n1.Fc1cc(F)cc(-c2cn[nH]c2)c1
InChIInChI=1S/C15H14F2N4.C9H6F2N2/c1-10-3-15(20(2)19-10)9-21-8-12(7-18-21)11-4-13(16)6-14(17)5-11;10-8-1-6(2-9(11)3-8)7-4-12-13-5-7/h3-8H,9H2,1-2H3;1-5H,(H,12,13)
InChIKeyQYUYAFSYGWJMKS-UHFFFAOYSA-N
XLogP5.27
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 160557016) is 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is Cc1cc(Cn2cc(-c3cc(F)cc(F)c3)cn2)n(C)n1.Fc1cc(F)cc(-c2cn[nH]c2)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is QYUYAFSYGWJMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4.C9H6F2N2/c1-10-3-15(20(2)19-10)9-21-8-12(7-18-21)11-4-13(16)6-14(17)5-11;10-8-1-6(2-9(11)3-8)7-4-12-13-5-7/h3-8H,9H2,1-2H3;1-5H,(H,12,13).
What are the key properties of 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 468.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1H-pyrazole;5-[[4-(3,5-difluorophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 160557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).