(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate

C24H17F3N4O3S — CID 43012346

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc2nc(COC(=O)c3cc4c(C)nn(-c5cccc(C(F)(F)F)c5)c4s3)cc(=O)n2c1
InChIInChI=1S/C24H17F3N4O3S/c1-13-6-7-20-28-16(9-21(32)30(20)11-13)12-34-23(33)19-10-18-14(2)29-31(22(18)35-19)17-5-3-4-15(8-17)24(25,26)27/h3-11H,12H2,1-2H3
InChIKeyVQWWLRDRZCNLBP-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.09
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 43012346) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID43012346
Molecular FormulaC24H17F3N4O3S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc2nc(COC(=O)c3cc4c(C)nn(-c5cccc(C(F)(F)F)c5)c4s3)cc(=O)n2c1
InChIInChI=1S/C24H17F3N4O3S/c1-13-6-7-20-28-16(9-21(32)30(20)11-13)12-34-23(33)19-10-18-14(2)29-31(22(18)35-19)17-5-3-4-15(8-17)24(25,26)27/h3-11H,12H2,1-2H3
InChIKeyVQWWLRDRZCNLBP-UHFFFAOYSA-N
XLogP5.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8521107
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 46814586
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43033333
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 8520416
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
CID 47069439
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 7681418
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43023454
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3626411
N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 3907161

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate (CID 43012346) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate is Cc1ccc2nc(COC(=O)c3cc4c(C)nn(-c5cccc(C(F)(F)F)c5)c4s3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VQWWLRDRZCNLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c1-13-6-7-20-28-16(9-21(32)30(20)11-13)12-34-23(33)19-10-18-14(2)29-31(22(18)35-19)17-5-3-4-15(8-17)24(25,26)27/h3-11H,12H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 43012346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).