2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C25H26ClF3N8O — CID 168841744

IUPAC2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc([C@@H](C)N2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1
InChIInChI=1S/C25H26ClF3N8O/c1-5-34-13-19(25(27,28)29)31-23(34)17-8-6-16(7-9-17)15(4)36-20(38)10-11-35-24(36)32-22(33-35)21-18(26)12-30-37(21)14(2)3/h6-9,12-15H,5,10-11H2,1-4H3/t15-/m1/s1
InChIKeyZMXWBOOCXUVWCI-OAHLLOKOSA-N
MW546.99 g/mol
LogP5.78
Rot. Bonds6

About 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 168841744) has the molecular formula C25H26ClF3N8O and a molecular weight of 546.99 g/mol. Its IUPAC name is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID168841744
Molecular FormulaC25H26ClF3N8O
Molecular Weight546.99 g/mol
Exact Mass546.19
IUPAC Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCn1cc(C(F)(F)F)nc1-c1ccc([C@@H](C)N2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1
InChIInChI=1S/C25H26ClF3N8O/c1-5-34-13-19(25(27,28)29)31-23(34)17-8-6-16(7-9-17)15(4)36-20(38)10-11-35-24(36)32-22(33-35)21-18(26)12-30-37(21)14(2)3/h6-9,12-15H,5,10-11H2,1-4H3/t15-/m1/s1
InChIKeyZMXWBOOCXUVWCI-OAHLLOKOSA-N
XLogP5.78
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.99
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 168841744) is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCn1cc(C(F)(F)F)nc1-c1ccc([C@@H](C)N2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1.
What is the InChIKey of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is ZMXWBOOCXUVWCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26ClF3N8O/c1-5-34-13-19(25(27,28)29)31-23(34)17-8-6-16(7-9-17)15(4)36-20(38)10-11-35-24(36)32-22(33-35)21-18(26)12-30-37(21)14(2)3/h6-9,12-15H,5,10-11H2,1-4H3/t15-/m1/s1.
What are the key properties of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 546.99 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 168841744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).