7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

C23H22BrCl2N3O2 — CID 170971826

IUPAC7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C23H22BrCl2N3O2/c1-23(2,3)28(4)22(30)20-17-6-12-7-19(31-5)18(24)11-16(12)21(17)29(27-20)15-9-13(25)8-14(26)10-15/h7-11H,6H2,1-5H3
InChIKeyUCTRYLKGLBEJTI-UHFFFAOYSA-N
MW523.26 g/mol
LogP6.39
Rot. Bonds3

About 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 170971826) has the molecular formula C23H22BrCl2N3O2 and a molecular weight of 523.26 g/mol. Its IUPAC name is 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
PubChem CID170971826
Molecular FormulaC23H22BrCl2N3O2
Molecular Weight523.26 g/mol
Exact Mass521.03
IUPAC Name7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C23H22BrCl2N3O2/c1-23(2,3)28(4)22(30)20-17-6-12-7-19(31-5)18(24)11-16(12)21(17)29(27-20)15-9-13(25)8-14(26)10-15/h7-11H,6H2,1-5H3
InChIKeyUCTRYLKGLBEJTI-UHFFFAOYSA-N
XLogP6.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.26
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The IUPAC name of 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 170971826) is 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.
What is the SMILES notation for 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The canonical SMILES for 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is COc1cc2c(cc1Br)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The InChIKey is UCTRYLKGLBEJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2N3O2/c1-23(2,3)28(4)22(30)20-17-6-12-7-19(31-5)18(24)11-16(12)21(17)29(27-20)15-9-13(25)8-14(26)10-15/h7-11H,6H2,1-5H3.
What are the key properties of 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 523.26 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-tert-butyl-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 170971826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).