1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H12ClF5N4O — CID 137106699

IUPAC1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C16H12ClF5N4O/c1-6(9-4-3-8(5-10(9)17)16(20,21)22)26-14-11(12(25-26)13(18)19)15(27)24-7(2)23-14/h3-6,13H,1-2H3,(H,23,24,27)/t6-/m0/s1
InChIKeyKGQVSLWRPWSDRK-LURJTMIESA-N
MW406.74 g/mol
LogP4.65
Rot. Bonds3

About 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106699) has the molecular formula C16H12ClF5N4O and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106699
Molecular FormulaC16H12ClF5N4O
Molecular Weight406.74 g/mol
Exact Mass406.06
IUPAC Name1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)F)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C16H12ClF5N4O/c1-6(9-4-3-8(5-10(9)17)16(20,21)22)26-14-11(12(25-26)13(18)19)15(27)24-7(2)23-14/h3-6,13H,1-2H3,(H,23,24,27)/t6-/m0/s1
InChIKeyKGQVSLWRPWSDRK-LURJTMIESA-N
XLogP4.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106699) is 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)F)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KGQVSLWRPWSDRK-LURJTMIESA-N. The full InChI is InChI=1S/C16H12ClF5N4O/c1-6(9-4-3-8(5-10(9)17)16(20,21)22)26-14-11(12(25-26)13(18)19)15(27)24-7(2)23-14/h3-6,13H,1-2H3,(H,23,24,27)/t6-/m0/s1.
What are the key properties of 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 406.74 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).