N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate

C33H28Br2N6O4 — CID 161365405

IUPACN-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.O=C(Nc1ccc(Br)cc1)c1n[nH]c2ccccc12
InChIInChI=1S/C19H18BrN3O3.C14H10BrN3O/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13;15-9-5-7-10(8-6-9)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h4-11H,1-3H3,(H,21,24);1-8H,(H,16,19)(H,17,18)
InChIKeyVPTAFOKAQFRQKV-UHFFFAOYSA-N
MW732.43 g/mol
LogP8.41
Rot. Bonds4

About N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate

N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate (PubChem CID 161365405) has the molecular formula C33H28Br2N6O4 and a molecular weight of 732.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate.

Molecular Properties

Compound NameN-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
PubChem CID161365405
Molecular FormulaC33H28Br2N6O4
Molecular Weight732.43 g/mol
Exact Mass730.05
IUPAC NameN-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.O=C(Nc1ccc(Br)cc1)c1n[nH]c2ccccc12
InChIInChI=1S/C19H18BrN3O3.C14H10BrN3O/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13;15-9-5-7-10(8-6-9)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h4-11H,1-3H3,(H,21,24);1-8H,(H,16,19)(H,17,18)
InChIKeyVPTAFOKAQFRQKV-UHFFFAOYSA-N
XLogP8.41
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.43
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromophenyl)-2H-indazole-3-carboxamide
CID 9341205
5-bromo-N-phenyl-1-tritylindazole-3-carboxamide
CID 68929236
3-[(4-Bromophenyl)carbamoyl]indazole-1-carboxylic acid
CID 90286273
Tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
CID 90299284
tert-butyl 2-[2-[(5-bromo-1H-indazole-3-carbonyl)amino]phenyl]acetate
CID 156254458
Tert-butyl 5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]indazole-1-carboxylate
CID 156501590
Tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate
CID 156501619
tert-Butyl 5-bromo-3-((1-(tert-butoxycarbonyl) piperidin-4-yl) carbamoyl)-1H-indazole-1-carboxylate
CID 156501661
tert-Butyl 5-bromo-3-(4-carbamoylpiperidine-1-carbonyl)-1H-indazole-1-carboxylate
CID 156502032
tert-Butyl 5-bromo-3-(cyclohexylcarbamoyl)-1H-indazole-1-carboxylate
CID 156502951
1-(6-bromo-1H-indazol-3-yl)ethanone;tert-butyl 3-acetyl-6-bromoindazole-1-carboxylate;tert-butyl 3-acetyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;methane
CID 157367056
4-Bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
CID 157440069

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
The IUPAC name of N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate (CID 161365405) is N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate.
What is the SMILES notation for N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
The canonical SMILES for N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.O=C(Nc1ccc(Br)cc1)c1n[nH]c2ccccc12.
What is the InChIKey of N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
The InChIKey is VPTAFOKAQFRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3.C14H10BrN3O/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13;15-9-5-7-10(8-6-9)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h4-11H,1-3H3,(H,21,24);1-8H,(H,16,19)(H,17,18).
What are the key properties of N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate has a molecular weight of 732.43 g/mol, XLogP of 8.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1H-indazole-3-carboxamide;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate is sourced from PubChem (CID 161365405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).