4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile

C25H18F3N5O2 — CID 131636268

IUPAC4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(C#N)ccc2C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1
InChIInChI=1S/C25H18F3N5O2/c1-32-13-15(12-30-32)19-9-14(11-29)5-6-18(19)23-22-20(7-8-21(22)34)33(24(35)31-23)17-4-2-3-16(10-17)25(26,27)28/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,31,35)
InChIKeyYZWGGEYSZUUVJC-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.87
Rot. Bonds3

About 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 131636268) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID131636268
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(C#N)ccc2C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1
InChIInChI=1S/C25H18F3N5O2/c1-32-13-15(12-30-32)19-9-14(11-29)5-6-18(19)23-22-20(7-8-21(22)34)33(24(35)31-23)17-4-2-3-16(10-17)25(26,27)28/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,31,35)
InChIKeyYZWGGEYSZUUVJC-UHFFFAOYSA-N
XLogP4.87
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-fluorobenzonitrile
CID 90373607
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyridin-3-ylbenzonitrile
CID 131636251
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(3-hydroxypropylsulfonyl)benzonitrile
CID 118691267
3-(furan-3-yl)-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118692163
4-[2,5-dioxo-1-[5-(trifluoromethyl)-3-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfonylbenzonitrile
CID 118697727
[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
CID 140700115
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 118692139
4-[2-methylidene-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazolin-4-yl]-3-methylsulfanylbenzonitrile
CID 129017114
4-[6-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-3-propanoylbenzonitrile
CID 159738871
4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-3-pyrimidin-4-ylbenzonitrile
CID 118692136
4-[2,5-dioxo-1-[2-(trifluoromethyl)-4-pyridinyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-methylsulfinylbenzonitrile
CID 90338462
3-ethylsulfonyl-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
CID 118697681

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile (CID 131636268) is 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile is Cn1cc(-c2cc(C#N)ccc2C2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cn1.
What is the InChIKey of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is YZWGGEYSZUUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-32-13-15(12-30-32)19-9-14(11-29)5-6-18(19)23-22-20(7-8-21(22)34)33(24(35)31-23)17-4-2-3-16(10-17)25(26,27)28/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,31,35).
What are the key properties of 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile?
4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 477.45 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl]-3-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 131636268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).