1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H15F5N4O — CID 137106513

IUPAC1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2[C@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C18H15F5N4O/c1-8-24-16-14(17(28)25-8)13(7-19)26-27(16)15(9-2-3-9)10-4-5-11(12(20)6-10)18(21,22)23/h4-6,9,15H,2-3,7H2,1H3,(H,24,25,28)/t15-/m0/s1
InChIKeyZXNRGTBINAHLLS-HNNXBMFYSA-N
MW398.34 g/mol
LogP4.05
Rot. Bonds4

About 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106513) has the molecular formula C18H15F5N4O and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106513
Molecular FormulaC18H15F5N4O
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2[C@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C18H15F5N4O/c1-8-24-16-14(17(28)25-8)13(7-19)26-27(16)15(9-2-3-9)10-4-5-11(12(20)6-10)18(21,22)23/h4-6,9,15H,2-3,7H2,1H3,(H,24,25,28)/t15-/m0/s1
InChIKeyZXNRGTBINAHLLS-HNNXBMFYSA-N
XLogP4.05
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106513) is 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CF)nn2[C@H](c2ccc(C(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1.
What is the InChIKey of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZXNRGTBINAHLLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F5N4O/c1-8-24-16-14(17(28)25-8)13(7-19)26-27(16)15(9-2-3-9)10-4-5-11(12(20)6-10)18(21,22)23/h4-6,9,15H,2-3,7H2,1H3,(H,24,25,28)/t15-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 398.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).