4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine

C37H31Cl5F4N10O6 — CID 158455409

About 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine (PubChem CID 158455409) has the molecular formula C37H31Cl5F4N10O6 and a molecular weight of 964.98 g/mol. Its IUPAC name is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine.

Molecular Properties

• Compound Name: 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine
• PubChem CID: 158455409
• Molecular Formula: C37H31Cl5F4N10O6
• Molecular Weight: 964.98 g/mol
• Exact Mass: 962.08
• IUPAC Name: 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine
• SMILES: Cc1cc2c(cc1-c1cnc(N)cn1)OC(F)(F)O2.Cc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)nn3C)cn1)OC(F)(F)O2.Cc1nn(C)c(C(=O)Cl)c1Cl.ClCCl
• InChI: InChI=1S/C18H14ClF2N5O3.C12H9F2N3O2.C6H6Cl2N2O.CH2Cl2/c1-8-4-12-13(29-18(20,21)28-12)5-10(8)11-6-23-14(7-22-11)24-17(27)16-15(19)9(2)25-26(16)3;1-6-2-9-10(19-12(13,14)18-9)3-7(6)8-4-17-11(15)5-16-8;1-3-4(7)5(6(8)11)10(2)9-3;2-1-3/h4-7H,1-3H3,(H,23,24,27);2-5H,1H3,(H2,15,17);1-2H3;1H2
• InChIKey: HEMUNNOVPKZIMR-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 196.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.98
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine?

The IUPAC name of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine (CID 158455409) is 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine.

What is the SMILES notation for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine?

The canonical SMILES for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine is Cc1cc2c(cc1-c1cnc(N)cn1)OC(F)(F)O2.Cc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)nn3C)cn1)OC(F)(F)O2.Cc1nn(C)c(C(=O)Cl)c1Cl.ClCCl.

What is the InChIKey of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine?

The InChIKey is HEMUNNOVPKZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5O3.C12H9F2N3O2.C6H6Cl2N2O.CH2Cl2/c1-8-4-12-13(29-18(20,21)28-12)5-10(8)11-6-23-14(7-22-11)24-17(27)16-15(19)9(2)25-26(16)3;1-6-2-9-10(19-12(13,14)18-9)3-7(6)8-4-17-11(15)5-16-8;1-3-4(7)5(6(8)11)10(2)9-3;2-1-3/h4-7H,1-3H3,(H,23,24,27);2-5H,1H3,(H2,15,17);1-2H3;1H2.

What are the key properties of 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine?

4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine has a molecular weight of 964.98 g/mol, XLogP of 9.26, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,3-dimethylpyrazole-5-carboxamide;4-chloro-1,3-dimethylpyrazole-5-carbonyl chloride;dichloromethane;5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-amine is sourced from PubChem (CID 158455409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).