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

C18H16F4N4O3 — CID 137106528

IUPAC1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2C(c2ccc(OC(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C18H16F4N4O3/c1-8-23-16-14(17(28)24-8)12(7-27)25-26(16)15(9-2-3-9)10-4-5-13(11(19)6-10)29-18(20,21)22/h4-6,9,15,27H,2-3,7H2,1H3,(H,23,24,28)
InChIKeyKHTSRGVCIIKYLY-UHFFFAOYSA-N
MW412.34 g/mol
LogP2.96
Rot. Bonds5

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

1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106528) has the molecular formula C18H16F4N4O3 and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106528
Molecular FormulaC18H16F4N4O3
Molecular Weight412.34 g/mol
Exact Mass412.12
IUPAC Name1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2C(c2ccc(OC(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1
InChIInChI=1S/C18H16F4N4O3/c1-8-23-16-14(17(28)24-8)12(7-27)25-26(16)15(9-2-3-9)10-4-5-13(11(19)6-10)29-18(20,21)22/h4-6,9,15,27H,2-3,7H2,1H3,(H,23,24,28)
InChIKeyKHTSRGVCIIKYLY-UHFFFAOYSA-N
XLogP2.96
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[cyclopropyl-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145195205
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106641
3-(hydroxymethyl)-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106885
1-[(S)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-[(R)-cyclopropyl-[4-(difluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 162203605
1-[cyclopropyl-(4-propan-2-ylphenyl)methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067288
3-(hydroxymethyl)-6-methyl-1-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106833
1-[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106782
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277576
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106528) is 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CO)nn2C(c2ccc(OC(F)(F)F)c(F)c2)C2CC2)c(=O)[nH]1.
What is the InChIKey of 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KHTSRGVCIIKYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O3/c1-8-23-16-14(17(28)24-8)12(7-27)25-26(16)15(9-2-3-9)10-4-5-13(11(19)6-10)29-18(20,21)22/h4-6,9,15,27H,2-3,7H2,1H3,(H,23,24,28).
What are the key properties of 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 412.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).