(5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

C24H18F3N5O4 — CID 2301838

IUPAC(5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H18F3N5O4/c1-13-16(20(34)32(30-13)15-10-6-3-7-11-15)23(24(25,26)27)17-18(28-21(23)35)31(22(36)29-19(17)33)12-14-8-4-2-5-9-14/h2-11,30H,12H2,1H3,(H,28,35)(H,29,33,36)/t23-/m1/s1
InChIKeyPBGITFLIEJXGJN-HSZRJFAPSA-N
MW497.43 g/mol
LogP2.17
Rot. Bonds4

About (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

(5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (PubChem CID 2301838) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
PubChem CID2301838
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC Name(5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H18F3N5O4/c1-13-16(20(34)32(30-13)15-10-6-3-7-11-15)23(24(25,26)27)17-18(28-21(23)35)31(22(36)29-19(17)33)12-14-8-4-2-5-9-14/h2-11,30H,12H2,1H3,(H,28,35)(H,29,33,36)/t23-/m1/s1
InChIKeyPBGITFLIEJXGJN-HSZRJFAPSA-N
XLogP2.17
TPSA121.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The IUPAC name of (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (CID 2301838) is (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.
What is the SMILES notation for (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The canonical SMILES for (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The InChIKey is PBGITFLIEJXGJN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-13-16(20(34)32(30-13)15-10-6-3-7-11-15)23(24(25,26)27)17-18(28-21(23)35)31(22(36)29-19(17)33)12-14-8-4-2-5-9-14/h2-11,30H,12H2,1H3,(H,28,35)(H,29,33,36)/t23-/m1/s1.
What are the key properties of (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
(5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione has a molecular weight of 497.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-benzyl-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is sourced from PubChem (CID 2301838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).