tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane

C38H43Cl4IN6O4 — CID 158112754

IUPACtert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2Cl)n2nccc2N1.CC1=C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2Cl)n2nccc2N1C.CI
InChIInChI=1S/C19H21Cl2N3O2.C18H19Cl2N3O2.CH3I/c1-11-15(18(25)26-19(2,3)4)17(12-7-6-8-13(20)16(12)21)24-14(23(11)5)9-10-22-24;1-10-14(17(24)25-18(2,3)4)16(23-13(22-10)8-9-21-23)11-6-5-7-12(19)15(11)20;1-2/h6-10,17H,1-5H3;5-9,16,22H,1-4H3;1H3
InChIKeyFQQFLDHBXLSSAS-UHFFFAOYSA-N
MW916.52 g/mol
LogP10.72
Rot. Bonds4

About tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane

tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane (PubChem CID 158112754) has the molecular formula C38H43Cl4IN6O4 and a molecular weight of 916.52 g/mol. Its IUPAC name is tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane.

Molecular Properties

Compound Nametert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane
PubChem CID158112754
Molecular FormulaC38H43Cl4IN6O4
Molecular Weight916.52 g/mol
Exact Mass914.11
IUPAC Nametert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2Cl)n2nccc2N1.CC1=C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2Cl)n2nccc2N1C.CI
InChIInChI=1S/C19H21Cl2N3O2.C18H19Cl2N3O2.CH3I/c1-11-15(18(25)26-19(2,3)4)17(12-7-6-8-13(20)16(12)21)24-14(23(11)5)9-10-22-24;1-10-14(17(24)25-18(2,3)4)16(23-13(22-10)8-9-21-23)11-6-5-7-12(19)15(11)20;1-2/h6-10,17H,1-5H3;5-9,16,22H,1-4H3;1H3
InChIKeyFQQFLDHBXLSSAS-UHFFFAOYSA-N
XLogP10.72
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.52
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane with MolForge

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Related Compounds

7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135843723
methyl (7R)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135744345
tert-butyl 2-[[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonyl]-methylamino]acetate
CID 135844118
(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744338
(7R)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744337
propan-2-yl 7-(2,6-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136913359
acetylene;[7-(2,3-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;methoxymethane
CID 142067358
tert-butyl 7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid;trimethylsilyl trifluoromethanesulfonate
CID 158730340
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776692
methyl (7S)-7-(2,3-dichlorophenyl)-5-ethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136676095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane?
The IUPAC name of tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane (CID 158112754) is tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane.
What is the SMILES notation for tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane?
The canonical SMILES for tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane is CC1=C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2Cl)n2nccc2N1.CC1=C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2Cl)n2nccc2N1C.CI.
What is the InChIKey of tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane?
The InChIKey is FQQFLDHBXLSSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2.C18H19Cl2N3O2.CH3I/c1-11-15(18(25)26-19(2,3)4)17(12-7-6-8-13(20)16(12)21)24-14(23(11)5)9-10-22-24;1-10-14(17(24)25-18(2,3)4)16(23-13(22-10)8-9-21-23)11-6-5-7-12(19)15(11)20;1-2/h6-10,17H,1-5H3;5-9,16,22H,1-4H3;1H3.
What are the key properties of tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane?
tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane has a molecular weight of 916.52 g/mol, XLogP of 10.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2,3-dichlorophenyl)-4,5-dimethyl-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate;tert-butyl 7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate;iodomethane is sourced from PubChem (CID 158112754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).