3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole

C15H13ClF2N4 — CID 118864339

IUPAC3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3ccc(Cl)c(C(F)F)c3)cn2)n1
InChIInChI=1S/C15H13ClF2N4/c1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-14(16)13(6-10)15(17)18/h2-8,15H,9H2,1H3
InChIKeyLVYDQZJCZSJMBO-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.92
Rot. Bonds4

About 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole

3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 118864339) has the molecular formula C15H13ClF2N4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID118864339
Molecular FormulaC15H13ClF2N4
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3ccc(Cl)c(C(F)F)c3)cn2)n1
InChIInChI=1S/C15H13ClF2N4/c1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-14(16)13(6-10)15(17)18/h2-8,15H,9H2,1H3
InChIKeyLVYDQZJCZSJMBO-UHFFFAOYSA-N
XLogP3.92
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-chloro-3-(difluoromethyl)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864313
3-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
CID 118864419
US10155727, Example 25
CID 118864153
US10155727, Example 44
CID 118864198
US10155727, Example 34
CID 118864199
US10155727, Example 55
CID 118864216
US10155727, Example 54
CID 118864218
US10155727, Example 38
CID 118864252
US10155727, Example 32
CID 118864263
US10155727, Example 41
CID 118864287
US10155727, Example 40
CID 118864296
US10155727, Example 93
CID 118864321

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole (CID 118864339) is 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole is Cn1ccc(Cn2cc(-c3ccc(Cl)c(C(F)F)c3)cn2)n1.
What is the InChIKey of 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is LVYDQZJCZSJMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4/c1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-14(16)13(6-10)15(17)18/h2-8,15H,9H2,1H3.
What are the key properties of 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 322.75 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-3-(difluoromethyl)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 118864339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).