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

C19H21ClF2N4O — CID 118864416

IUPAC3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(Cn2cc(-c3ccc(Cl)c(OC(F)F)c3)cn2)n1
InChIInChI=1S/C19H21ClF2N4O/c1-3-16(4-2)26-8-7-15(24-26)12-25-11-14(10-23-25)13-5-6-17(20)18(9-13)27-19(21)22/h5-11,16,19H,3-4,12H2,1-2H3
InChIKeyVCIYUUWUQVIFEO-UHFFFAOYSA-N
MW394.85 g/mol
LogP5.41
Rot. Bonds8

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

3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole (PubChem CID 118864416) has the molecular formula C19H21ClF2N4O and a molecular weight of 394.85 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole
PubChem CID118864416
Molecular FormulaC19H21ClF2N4O
Molecular Weight394.85 g/mol
Exact Mass394.14
IUPAC Name3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ccc(Cn2cc(-c3ccc(Cl)c(OC(F)F)c3)cn2)n1
InChIInChI=1S/C19H21ClF2N4O/c1-3-16(4-2)26-8-7-15(24-26)12-25-11-14(10-23-25)13-5-6-17(20)18(9-13)27-19(21)22/h5-11,16,19H,3-4,12H2,1-2H3
InChIKeyVCIYUUWUQVIFEO-UHFFFAOYSA-N
XLogP5.41
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.85
LogP ≤ 55.41
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-pentan-3-ylpyrazole?
The IUPAC name of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole (CID 118864416) is 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole.
What is the SMILES notation for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole?
The canonical SMILES for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole is CCC(CC)n1ccc(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-pentan-3-ylpyrazole?
The InChIKey is VCIYUUWUQVIFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O/c1-3-16(4-2)26-8-7-15(24-26)12-25-11-14(10-23-25)13-5-6-17(20)18(9-13)27-19(21)22/h5-11,16,19H,3-4,12H2,1-2H3.
What are the key properties of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole?
3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-pentan-3-ylpyrazole has a molecular weight of 394.85 g/mol, XLogP of 5.41, 8 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-pentan-3-ylpyrazole is sourced from PubChem (CID 118864416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).