ditert-butyl 5-bromoindazole-1,3-dicarboxylate

C17H21BrN2O4 — CID 68993188

IUPACditert-butyl 5-bromoindazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C17H21BrN2O4/c1-16(2,3)23-14(21)13-11-9-10(18)7-8-12(11)20(19-13)15(22)24-17(4,5)6/h7-9H,1-6H3
InChIKeyFYNNFEVUZSBPCY-UHFFFAOYSA-N
MW397.27 g/mol
LogP4.54
Rot. Bonds1

About ditert-butyl 5-bromoindazole-1,3-dicarboxylate

ditert-butyl 5-bromoindazole-1,3-dicarboxylate (PubChem CID 68993188) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is ditert-butyl 5-bromoindazole-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-bromoindazole-1,3-dicarboxylate
PubChem CID68993188
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Nameditert-butyl 5-bromoindazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12
InChIInChI=1S/C17H21BrN2O4/c1-16(2,3)23-14(21)13-11-9-10(18)7-8-12(11)20(19-13)15(22)24-17(4,5)6/h7-9H,1-6H3
InChIKeyFYNNFEVUZSBPCY-UHFFFAOYSA-N
XLogP4.54
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 53439660
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
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tert-butyl 5-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indazole-1-carboxylate
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tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
methyl 5-bromo-1-ethylindazole-3-carboxylate
CID 170559421
methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
CID 170559471

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-bromoindazole-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-bromoindazole-1,3-dicarboxylate (CID 68993188) is ditert-butyl 5-bromoindazole-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-bromoindazole-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-bromoindazole-1,3-dicarboxylate is CC(C)(C)OC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.
What is the InChIKey of ditert-butyl 5-bromoindazole-1,3-dicarboxylate?
The InChIKey is FYNNFEVUZSBPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-16(2,3)23-14(21)13-11-9-10(18)7-8-12(11)20(19-13)15(22)24-17(4,5)6/h7-9H,1-6H3.
What are the key properties of ditert-butyl 5-bromoindazole-1,3-dicarboxylate?
ditert-butyl 5-bromoindazole-1,3-dicarboxylate has a molecular weight of 397.27 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-bromoindazole-1,3-dicarboxylate is sourced from PubChem (CID 68993188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).