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

C17H12F4N4O2 — CID 162618613

IUPAC1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(CF)nn(C(C3=CC3)c3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C17H12F4N4O2/c18-7-11-12-14(22-16(27)23-15(12)26)25(24-11)13(8-1-2-8)9-3-5-10(6-4-9)17(19,20)21/h1,3-6,13H,2,7H2,(H2,22,23,26,27)
InChIKeyNMBKVLVWFZHTKJ-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.82
Rot. Bonds4

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

1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 162618613) has the molecular formula C17H12F4N4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID162618613
Molecular FormulaC17H12F4N4O2
Molecular Weight380.30 g/mol
Exact Mass380.09
IUPAC Name1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(CF)nn(C(C3=CC3)c3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C17H12F4N4O2/c18-7-11-12-14(22-16(27)23-15(12)26)25(24-11)13(8-1-2-8)9-3-5-10(6-4-9)17(19,20)21/h1,3-6,13H,2,7H2,(H2,22,23,26,27)
InChIKeyNMBKVLVWFZHTKJ-UHFFFAOYSA-N
XLogP2.82
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 162618613) is 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is O=c1[nH]c(=O)c2c(CF)nn(C(C3=CC3)c3ccc(C(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is NMBKVLVWFZHTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O2/c18-7-11-12-14(22-16(27)23-15(12)26)25(24-11)13(8-1-2-8)9-3-5-10(6-4-9)17(19,20)21/h1,3-6,13H,2,7H2,(H2,22,23,26,27).
What are the key properties of 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 380.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 162618613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).