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

C17H12F6N4O2 — CID 137276387

IUPAC1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(C(F)(F)F)nn(C(c3ccc(C(F)(F)F)cc3)C3CC3)c2[nH]1
InChIInChI=1S/C17H12F6N4O2/c18-16(19,20)9-5-3-8(4-6-9)11(7-1-2-7)27-13-10(12(26-27)17(21,22)23)14(28)25-15(29)24-13/h3-7,11H,1-2H2,(H2,24,25,28,29)
InChIKeyDCSRCCIROJBDSM-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.45
Rot. Bonds3

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

1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137276387) has the molecular formula C17H12F6N4O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137276387
Molecular FormulaC17H12F6N4O2
Molecular Weight418.30 g/mol
Exact Mass418.09
IUPAC Name1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESO=c1[nH]c(=O)c2c(C(F)(F)F)nn(C(c3ccc(C(F)(F)F)cc3)C3CC3)c2[nH]1
InChIInChI=1S/C17H12F6N4O2/c18-16(19,20)9-5-3-8(4-6-9)11(7-1-2-7)27-13-10(12(26-27)17(21,22)23)14(28)25-15(29)24-13/h3-7,11H,1-2H2,(H2,24,25,28,29)
InChIKeyDCSRCCIROJBDSM-UHFFFAOYSA-N
XLogP3.45
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(difluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067277
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276321
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067212
1-[1-(4-sulfanylphenyl)ethyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137316619
3-propyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 145200338
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
3-(hydroxymethyl)-1-[(R)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067310
1-[cyclopropen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 162618613
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(fluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276462
1-[(1R)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276418
3-(phenylmethoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276398
1-[1-(4-tert-butylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067149

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137276387) is 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is O=c1[nH]c(=O)c2c(C(F)(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-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is DCSRCCIROJBDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4O2/c18-16(19,20)9-5-3-8(4-6-9)11(7-1-2-7)27-13-10(12(26-27)17(21,22)23)14(28)25-15(29)24-13/h3-7,11H,1-2H2,(H2,24,25,28,29).
What are the key properties of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 418.30 g/mol, XLogP of 3.45, 3 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-(trifluoromethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137276387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).