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

C19H19ClF2N4O — CID 118864386

IUPAC3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole
SMILESFC(F)Oc1cc(-c2cnn(Cc3ccn(C4CCCC4)n3)c2)ccc1Cl
InChIInChI=1S/C19H19ClF2N4O/c20-17-6-5-13(9-18(17)27-19(21)22)14-10-23-25(11-14)12-15-7-8-26(24-15)16-3-1-2-4-16/h5-11,16,19H,1-4,12H2
InChIKeyLRTTWINCSMBJMM-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.16
Rot. Bonds6

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

3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole (PubChem CID 118864386) has the molecular formula C19H19ClF2N4O and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole
PubChem CID118864386
Molecular FormulaC19H19ClF2N4O
Molecular Weight392.84 g/mol
Exact Mass392.12
IUPAC Name3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole
SMILESFC(F)Oc1cc(-c2cnn(Cc3ccn(C4CCCC4)n3)c2)ccc1Cl
InChIInChI=1S/C19H19ClF2N4O/c20-17-6-5-13(9-18(17)27-19(21)22)14-10-23-25(11-14)12-15-7-8-26(24-15)16-3-1-2-4-16/h5-11,16,19H,1-4,12H2
InChIKeyLRTTWINCSMBJMM-UHFFFAOYSA-N
XLogP5.16
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.16
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-cyclopentylpyrazole?
The IUPAC name of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole (CID 118864386) is 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole.
What is the SMILES notation for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole?
The canonical SMILES for 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole is FC(F)Oc1cc(-c2cnn(Cc3ccn(C4CCCC4)n3)c2)ccc1Cl.
What is the InChIKey of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole?
The InChIKey is LRTTWINCSMBJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O/c20-17-6-5-13(9-18(17)27-19(21)22)14-10-23-25(11-14)12-15-7-8-26(24-15)16-3-1-2-4-16/h5-11,16,19H,1-4,12H2.
What are the key properties of 3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole?
3-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-1-cyclopentylpyrazole has a molecular weight of 392.84 g/mol, XLogP of 5.16, 6 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-cyclopentylpyrazole is sourced from PubChem (CID 118864386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).