5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine

C42H61Br2N7O7 — CID 158484908

IUPAC5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
SMILESBrc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CCN(CC)CC.CN(C)c1ccncc1
InChIInChI=1S/C12H13BrN2O2.C10H18O5.C7H5BrN2.C7H10N2.C6H15N/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-1-2-7-5(3-6)4-9-10-7;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h4-7H,1-3H3;1-6H3;1-4H,(H,9,10);3-6H,1-2H3;4-6H2,1-3H3
InChIKeyHHZAORSOHRLDPH-UHFFFAOYSA-N
MW935.80 g/mol
LogP11.28
Rot. Bonds4

About 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine

5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine (PubChem CID 158484908) has the molecular formula C42H61Br2N7O7 and a molecular weight of 935.80 g/mol. Its IUPAC name is 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
PubChem CID158484908
Molecular FormulaC42H61Br2N7O7
Molecular Weight935.80 g/mol
Exact Mass933.30
IUPAC Name5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
SMILESBrc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CCN(CC)CC.CN(C)c1ccncc1
InChIInChI=1S/C12H13BrN2O2.C10H18O5.C7H5BrN2.C7H10N2.C6H15N/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-1-2-7-5(3-6)4-9-10-7;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h4-7H,1-3H3;1-6H3;1-4H,(H,9,10);3-6H,1-2H3;4-6H2,1-3H3
InChIKeyHHZAORSOHRLDPH-UHFFFAOYSA-N
XLogP11.28
TPSA154.00 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.80
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine with MolForge

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Related Compounds

tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
CID 132819969
(E)-5-bromo-3-[2-(4-tert-butoxycarbonylaminopyridin-3-yl)vinyl]-1H-indazole
CID 23088455
tert-butyl 5-bromo-3-(pyridin-4-yl)-1H-indazole-1-carboxylate
CID 67517467
tert-butyl N-[3-[2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate
CID 69608033
5-Bromo-1-piperidin-4-ylindazole;tert-butyl 4-(5-bromoindazol-1-yl)piperidine-1-carboxylate
CID 70058568
tert-butyl 3-bromo-5-(5-methyl-1H-pyrazol-4-yl)indole-1-carboxylate
CID 146537306
6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
CID 157285827
5-bromo-3-methyl-2H-indazole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate
CID 157795026
5-bromo-3-methyl-1H-isoindole;tert-butyl 5-bromo-3-methylindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
CID 158339087
Tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl 5-trimethylstannylindazole-1-carboxylate
CID 158962667
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate
CID 159314489
5-bromo-1H-indazole;3-bromo-4-methylpyridine;5-bromo-1-(4-methyl-3-pyridinyl)indazole
CID 159591558

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
The IUPAC name of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine (CID 158484908) is 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine.
What is the SMILES notation for 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
The canonical SMILES for 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine is Brc1ccc2[nH]ncc2c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)ccc21.CCN(CC)CC.CN(C)c1ccncc1.
What is the InChIKey of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
The InChIKey is HHZAORSOHRLDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2.C10H18O5.C7H5BrN2.C7H10N2.C6H15N/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-1-2-7-5(3-6)4-9-10-7;1-9(2)7-3-5-8-6-4-7;1-4-7(5-2)6-3/h4-7H,1-3H3;1-6H3;1-4H,(H,9,10);3-6H,1-2H3;4-6H2,1-3H3.
What are the key properties of 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine has a molecular weight of 935.80 g/mol, XLogP of 11.28, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole;tert-butyl 5-bromoindazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 158484908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).