[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

C22H22F3N3O2S — CID 19471794

IUPAC[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1ccc(C)c(OCc2csc(C(=O)N3CCC(C(F)(F)F)n4nc(C)cc43)c2)c1
InChIInChI=1S/C22H22F3N3O2S/c1-13-4-5-14(2)17(8-13)30-11-16-10-18(31-12-16)21(29)27-7-6-19(22(23,24)25)28-20(27)9-15(3)26-28/h4-5,8-10,12,19H,6-7,11H2,1-3H3
InChIKeyNOHSDDPBEADWTM-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.60
Rot. Bonds4

About [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (PubChem CID 19471794) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
PubChem CID19471794
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
SMILESCc1ccc(C)c(OCc2csc(C(=O)N3CCC(C(F)(F)F)n4nc(C)cc43)c2)c1
InChIInChI=1S/C22H22F3N3O2S/c1-13-4-5-14(2)17(8-13)30-11-16-10-18(31-12-16)21(29)27-7-6-19(22(23,24)25)28-20(27)9-15(3)26-28/h4-5,8-10,12,19H,6-7,11H2,1-3H3
InChIKeyNOHSDDPBEADWTM-UHFFFAOYSA-N
XLogP5.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[4-[(2,4-dimethylphenoxy)methyl]thiophen-2-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 19483736
[4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 19486004
azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471561
N-cyclopentyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471562
4-[(2,5-dimethylphenoxy)methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 19471659
4-[(2,5-dimethylphenoxy)methyl]-N-[1-(3-methylpyrazol-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 19471788
N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471741
N-[4-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]phenyl]prop-2-enamide
CID 166405820
4-[(2,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)thiophene-2-carboxamide
CID 19471602
1-[2-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622382
4-[(2,5-dimethylphenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 19471721
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19488632

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The IUPAC name of [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone (CID 19471794) is [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is Cc1ccc(C)c(OCc2csc(C(=O)N3CCC(C(F)(F)F)n4nc(C)cc43)c2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
The InChIKey is NOHSDDPBEADWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-13-4-5-14(2)17(8-13)30-11-16-10-18(31-12-16)21(29)27-7-6-19(22(23,24)25)28-20(27)9-15(3)26-28/h4-5,8-10,12,19H,6-7,11H2,1-3H3.
What are the key properties of [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone?
[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone has a molecular weight of 449.50 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone is sourced from PubChem (CID 19471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).