6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H10Cl2F2N4O — CID 177205981

IUPAC6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)c(C(F)F)[nH]n2c(=O)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl2F2N4O/c1-7-10(4-8-2-3-9(17)5-12(8)18)16(25)24-15(22-7)11(6-21)13(23-24)14(19)20/h2-3,5,14,23H,4H2,1H3
InChIKeyLWDGABUMPPLDJJ-UHFFFAOYSA-N
MW383.19 g/mol
LogP4.04
Rot. Bonds3

About 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 177205981) has the molecular formula C16H10Cl2F2N4O and a molecular weight of 383.19 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID177205981
Molecular FormulaC16H10Cl2F2N4O
Molecular Weight383.19 g/mol
Exact Mass382.02
IUPAC Name6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)c(C(F)F)[nH]n2c(=O)c1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10Cl2F2N4O/c1-7-10(4-8-2-3-9(17)5-12(8)18)16(25)24-15(22-7)11(6-21)13(23-24)14(19)20/h2-3,5,14,23H,4H2,1H3
InChIKeyLWDGABUMPPLDJJ-UHFFFAOYSA-N
XLogP4.04
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 177205981) is 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1nc2c(C#N)c(C(F)F)[nH]n2c(=O)c1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is LWDGABUMPPLDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F2N4O/c1-7-10(4-8-2-3-9(17)5-12(8)18)16(25)24-15(22-7)11(6-21)13(23-24)14(19)20/h2-3,5,14,23H,4H2,1H3.
What are the key properties of 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 383.19 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methyl]-2-(difluoromethyl)-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 177205981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).