1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C17H13F5N4O2 — CID 137067277

IUPAC1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(C(F)F)nn(C(c3ccc(C(F)(F)F)cc3)C3CC3)c2[nH]1
InChIInChI=1S/C17H13F5N4O2/c18-13(19)11-10-14(23-16(28)24-15(10)27)26(25-11)12(7-1-2-7)8-3-5-9(6-4-8)17(20,21)22/h3-7,12-13H,1-2H2,(H2,23,24,27,28)
InChIKeyVPTPUESSEAUJJP-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.37
Rot. Bonds4

About 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137067277) has the molecular formula C17H13F5N4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137067277
Molecular FormulaC17H13F5N4O2
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(C(F)F)nn(C(c3ccc(C(F)(F)F)cc3)C3CC3)c2[nH]1
InChIInChI=1S/C17H13F5N4O2/c18-13(19)11-10-14(23-16(28)24-15(10)27)26(25-11)12(7-1-2-7)8-3-5-9(6-4-8)17(20,21)22/h3-7,12-13H,1-2H2,(H2,23,24,27,28)
InChIKeyVPTPUESSEAUJJP-UHFFFAOYSA-N
XLogP3.37
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137067277) is 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is O=c1[nH]c(=O)c2c(C(F)F)nn(C(c3ccc(C(F)(F)F)cc3)C3CC3)c2[nH]1.
What is the InChIKey of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is VPTPUESSEAUJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O2/c18-13(19)11-10-14(23-16(28)24-15(10)27)26(25-11)12(7-1-2-7)8-3-5-9(6-4-8)17(20,21)22/h3-7,12-13H,1-2H2,(H2,23,24,27,28).
What are the key properties of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 400.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137067277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).