5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile

C16H10ClF2N5O — CID 169086506

IUPAC5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(F)F)cc2)c1COc1ccc(Cl)nn1
InChIInChI=1S/C16H10ClF2N5O/c17-14-5-6-15(23-22-14)25-9-13-11(7-20)8-21-24(13)12-3-1-10(2-4-12)16(18)19/h1-6,8,16H,9H2
InChIKeyPXCTYDGKJXQVJL-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.70
Rot. Bonds5

About 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile

5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 169086506) has the molecular formula C16H10ClF2N5O and a molecular weight of 361.74 g/mol. Its IUPAC name is 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID169086506
Molecular FormulaC16H10ClF2N5O
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C(F)F)cc2)c1COc1ccc(Cl)nn1
InChIInChI=1S/C16H10ClF2N5O/c17-14-5-6-15(23-22-14)25-9-13-11(7-20)8-21-24(13)12-3-1-10(2-4-12)16(18)19/h1-6,8,16H,9H2
InChIKeyPXCTYDGKJXQVJL-UHFFFAOYSA-N
XLogP3.70
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 169086506) is 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(C(F)F)cc2)c1COc1ccc(Cl)nn1.
What is the InChIKey of 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is PXCTYDGKJXQVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N5O/c17-14-5-6-15(23-22-14)25-9-13-11(7-20)8-21-24(13)12-3-1-10(2-4-12)16(18)19/h1-6,8,16H,9H2.
What are the key properties of 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 361.74 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloropyridazin-3-yl)oxymethyl]-1-[4-(difluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 169086506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).