6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H22F3N5O2 — CID 155884041

IUPAC6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2c1nc(C1=C(C)NC3C(c4ccccc4)C(C(F)(F)F)NN3C1=O)n2C
InChIInChI=1S/C23H22F3N5O2/c1-12-16(20-28-18-14(30(20)2)10-7-11-15(18)33-3)22(32)31-21(27-12)17(13-8-5-4-6-9-13)19(29-31)23(24,25)26/h4-11,17,19,21,27,29H,1-3H3
InChIKeyAMTUCUHPCLLHHT-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.30
Rot. Bonds3

About 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884041) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884041
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2c1nc(C1=C(C)NC3C(c4ccccc4)C(C(F)(F)F)NN3C1=O)n2C
InChIInChI=1S/C23H22F3N5O2/c1-12-16(20-28-18-14(30(20)2)10-7-11-15(18)33-3)22(32)31-21(27-12)17(13-8-5-4-6-9-13)19(29-31)23(24,25)26/h4-11,17,19,21,27,29H,1-3H3
InChIKeyAMTUCUHPCLLHHT-UHFFFAOYSA-N
XLogP3.30
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884041) is 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2c1nc(C1=C(C)NC3C(c4ccccc4)C(C(F)(F)F)NN3C1=O)n2C.
What is the InChIKey of 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AMTUCUHPCLLHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-12-16(20-28-18-14(30(20)2)10-7-11-15(18)33-3)22(32)31-21(27-12)17(13-8-5-4-6-9-13)19(29-31)23(24,25)26/h4-11,17,19,21,27,29H,1-3H3.
What are the key properties of 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 457.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-1-methylbenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).