2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C28H32ClF3N8O3 — CID 162378163

IUPAC2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOCCOc1cc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)ccc1-c1nc(C(F)(F)F)cn1C(C)C
InChIInChI=1S/C28H32ClF3N8O3/c1-16(2)37-15-22(28(30,31)32)34-26(37)19-7-6-18(12-21(19)43-11-10-42-5)14-38-23(41)8-9-39-27(38)35-25(36-39)24-20(29)13-33-40(24)17(3)4/h6-7,12-13,15-17H,8-11,14H2,1-5H3
InChIKeyLEIPEGUHBWWDOI-UHFFFAOYSA-N
MW621.06 g/mol
LogP5.80
Rot. Bonds10

About 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 162378163) has the molecular formula C28H32ClF3N8O3 and a molecular weight of 621.06 g/mol. Its IUPAC name is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-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-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID162378163
Molecular FormulaC28H32ClF3N8O3
Molecular Weight621.06 g/mol
Exact Mass620.22
IUPAC Name2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOCCOc1cc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)ccc1-c1nc(C(F)(F)F)cn1C(C)C
InChIInChI=1S/C28H32ClF3N8O3/c1-16(2)37-15-22(28(30,31)32)34-26(37)19-7-6-18(12-21(19)43-11-10-42-5)14-38-23(41)8-9-39-27(38)35-25(36-39)24-20(29)13-33-40(24)17(3)4/h6-7,12-13,15-17H,8-11,14H2,1-5H3
InChIKeyLEIPEGUHBWWDOI-UHFFFAOYSA-N
XLogP5.80
TPSA105.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.06
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-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-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 162378163) is 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-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-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-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-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COCCOc1cc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)ccc1-c1nc(C(F)(F)F)cn1C(C)C.
What is the InChIKey of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is LEIPEGUHBWWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N8O3/c1-16(2)37-15-22(28(30,31)32)34-26(37)19-7-6-18(12-21(19)43-11-10-42-5)14-38-23(41)8-9-39-27(38)35-25(36-39)24-20(29)13-33-40(24)17(3)4/h6-7,12-13,15-17H,8-11,14H2,1-5H3.
What are the key properties of 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 621.06 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[3-(2-methoxyethoxy)-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 162378163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).