4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline

C38H29Cl3F4N6O6 — CID 160653300

About 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline

4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline (PubChem CID 160653300) has the molecular formula C38H29Cl3F4N6O6 and a molecular weight of 848.04 g/mol. Its IUPAC name is 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline.

Molecular Properties

• Compound Name: 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline
• PubChem CID: 160653300
• Molecular Formula: C38H29Cl3F4N6O6
• Molecular Weight: 848.04 g/mol
• Exact Mass: 846.12
• IUPAC Name: 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline
• SMILES: Cc1cc2c(cc1-c1ccc(N)cc1)OC(F)(F)O2.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)cnn3C)cc1)OC(F)(F)O2.Cn1ncc(Cl)c1C(=O)Cl
• InChI: InChI=1S/C19H14ClF2N3O3.C14H11F2NO2.C5H4Cl2N2O/c1-10-7-15-16(28-19(21,22)27-15)8-13(10)11-3-5-12(6-4-11)24-18(26)17-14(20)9-23-25(17)2;1-8-6-12-13(19-14(15,16)18-12)7-11(8)9-2-4-10(17)5-3-9;1-9-4(5(7)10)3(6)2-8-9/h3-9H,1-2H3,(H,24,26);2-7H,17H2,1H3;2H,1H3
• InChIKey: RKRZBDYPRYEUAE-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 144.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline (CID 160653300) is 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline.

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

The canonical SMILES for 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline is Cc1cc2c(cc1-c1ccc(N)cc1)OC(F)(F)O2.Cc1cc2c(cc1-c1ccc(NC(=O)c3c(Cl)cnn3C)cc1)OC(F)(F)O2.Cn1ncc(Cl)c1C(=O)Cl.

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

The InChIKey is RKRZBDYPRYEUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O3.C14H11F2NO2.C5H4Cl2N2O/c1-10-7-15-16(28-19(21,22)27-15)8-13(10)11-3-5-12(6-4-11)24-18(26)17-14(20)9-23-25(17)2;1-8-6-12-13(19-14(15,16)18-12)7-11(8)9-2-4-10(17)5-3-9;1-9-4(5(7)10)3(6)2-8-9/h3-9H,1-2H3,(H,24,26);2-7H,17H2,1H3;2H,1H3.

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

4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline has a molecular weight of 848.04 g/mol, XLogP of 9.64, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-1-methylpyrazole-5-carboxamide;4-chloro-1-methylpyrazole-5-carbonyl chloride;4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)aniline is sourced from PubChem (CID 160653300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).