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

C15H13ClF2N4O — CID 118864285

IUPAC3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3ccc(Cl)c(OC(F)F)c3)cn2)n1
InChIInChI=1S/C15H13ClF2N4O/c1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-13(16)14(6-10)23-15(17)18/h2-8,15H,9H2,1H3
InChIKeyCRYKKCVVHRIZJU-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.59
Rot. Bonds5

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

3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 118864285) has the molecular formula C15H13ClF2N4O and a molecular weight of 338.75 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID118864285
Molecular FormulaC15H13ClF2N4O
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3ccc(Cl)c(OC(F)F)c3)cn2)n1
InChIInChI=1S/C15H13ClF2N4O/c1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-13(16)14(6-10)23-15(17)18/h2-8,15H,9H2,1H3
InChIKeyCRYKKCVVHRIZJU-UHFFFAOYSA-N
XLogP3.59
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole (CID 118864285) is 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole is Cn1ccc(Cn2cc(-c3ccc(Cl)c(OC(F)F)c3)cn2)n1.
What is the InChIKey of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is CRYKKCVVHRIZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4O/c1-21-5-4-12(20-21)9-22-8-11(7-19-22)10-2-3-13(16)14(6-10)23-15(17)18/h2-8,15H,9H2,1H3.
What are the key properties of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole?
3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 338.75 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 118864285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).