5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate

C45H53Br4FN8O8 — CID 157372970

IUPAC5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate
SMILESCC.CC.CCOC(=O)c1n[nH]c2ccc(Br)cc12.CCOC(=O)c1nn(C)c2ccc(Br)cc12.Cn1nc(C(=O)O)c2cc(Br)ccc21.O=C(O)c1n[nH]c2ccc(Br)cc12.[2H]CC.[2H]CF
InChIInChI=1S/C11H11BrN2O2.C10H9BrN2O2.C9H7BrN2O2.C8H5BrN2O2.3C2H6.CH3F/c1-3-16-11(15)10-8-6-7(12)4-5-9(8)14(2)13-10;1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9;1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;4*1-2/h4-6H,3H2,1-2H3;3-5H,2H2,1H3,(H,12,13);2-4H,1H3,(H,13,14);1-3H,(H,10,11)(H,12,13);3*1-2H3;1H3/i;;;;1D;;;1D
InChIKeyBJZGCKDSMIQPPW-NJWQGXGYSA-N
MW1174.59 g/mol
LogP12.74
Rot. Bonds6

About 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate

5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate (PubChem CID 157372970) has the molecular formula C45H53Br4FN8O8 and a molecular weight of 1174.59 g/mol. Its IUPAC name is 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate.

Molecular Properties

Compound Name5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate
PubChem CID157372970
Molecular FormulaC45H53Br4FN8O8
Molecular Weight1174.59 g/mol
Exact Mass1170.08
IUPAC Name5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate
SMILESCC.CC.CCOC(=O)c1n[nH]c2ccc(Br)cc12.CCOC(=O)c1nn(C)c2ccc(Br)cc12.Cn1nc(C(=O)O)c2cc(Br)ccc21.O=C(O)c1n[nH]c2ccc(Br)cc12.[2H]CC.[2H]CF
InChIInChI=1S/C11H11BrN2O2.C10H9BrN2O2.C9H7BrN2O2.C8H5BrN2O2.3C2H6.CH3F/c1-3-16-11(15)10-8-6-7(12)4-5-9(8)14(2)13-10;1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9;1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;4*1-2/h4-6H,3H2,1-2H3;3-5H,2H2,1H3,(H,12,13);2-4H,1H3,(H,13,14);1-3H,(H,10,11)(H,12,13);3*1-2H3;1H3/i;;;;1D;;;1D
InChIKeyBJZGCKDSMIQPPW-NJWQGXGYSA-N
XLogP12.74
TPSA220.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.59
LogP ≤ 512.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate?
The IUPAC name of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate (CID 157372970) is 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate.
What is the SMILES notation for 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate?
The canonical SMILES for 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate is CC.CC.CCOC(=O)c1n[nH]c2ccc(Br)cc12.CCOC(=O)c1nn(C)c2ccc(Br)cc12.Cn1nc(C(=O)O)c2cc(Br)ccc21.O=C(O)c1n[nH]c2ccc(Br)cc12.[2H]CC.[2H]CF.
What is the InChIKey of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate?
The InChIKey is BJZGCKDSMIQPPW-NJWQGXGYSA-N. The full InChI is InChI=1S/C11H11BrN2O2.C10H9BrN2O2.C9H7BrN2O2.C8H5BrN2O2.3C2H6.CH3F/c1-3-16-11(15)10-8-6-7(12)4-5-9(8)14(2)13-10;1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9;1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14;9-4-1-2-6-5(3-4)7(8(12)13)11-10-6;4*1-2/h4-6H,3H2,1-2H3;3-5H,2H2,1H3,(H,12,13);2-4H,1H3,(H,13,14);1-3H,(H,10,11)(H,12,13);3*1-2H3;1H3/i;;;;1D;;;1D.
What are the key properties of 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate?
5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate has a molecular weight of 1174.59 g/mol, XLogP of 12.74, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-indazole-3-carboxylic acid;5-bromo-1-methylindazole-3-carboxylic acid;deuterioethane;deuterio(fluoro)methane;ethane;ethyl 5-bromo-1H-indazole-3-carboxylate;ethyl 5-bromo-1-methylindazole-3-carboxylate is sourced from PubChem (CID 157372970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).