1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C17H16F4N4O — CID 137158022

IUPAC1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCF)c2c(=O)[nH]1
InChIInChI=1S/C17H16F4N4O/c1-9(11-3-5-12(6-4-11)17(19,20)21)13-14-15(25(24-13)8-7-18)16(26)23-10(2)22-14/h3-6,9H,7-8H2,1-2H3,(H,22,23,26)/t9-/m1/s1
InChIKeyNRNCNVFYSNFESE-SECBINFHSA-N
MW368.33 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137158022) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137158022
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCF)c2c(=O)[nH]1
InChIInChI=1S/C17H16F4N4O/c1-9(11-3-5-12(6-4-11)17(19,20)21)13-14-15(25(24-13)8-7-18)16(26)23-10(2)22-14/h3-6,9H,7-8H2,1-2H3,(H,22,23,26)/t9-/m1/s1
InChIKeyNRNCNVFYSNFESE-SECBINFHSA-N
XLogP3.57
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137158022) is 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CCF)c2c(=O)[nH]1.
What is the InChIKey of 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NRNCNVFYSNFESE-SECBINFHSA-N. The full InChI is InChI=1S/C17H16F4N4O/c1-9(11-3-5-12(6-4-11)17(19,20)21)13-14-15(25(24-13)8-7-18)16(26)23-10(2)22-14/h3-6,9H,7-8H2,1-2H3,(H,22,23,26)/t9-/m1/s1.
What are the key properties of 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 368.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137158022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).