methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate

C18H19BrN2O3 — CID 143557460

IUPACmethyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate
SMILESCOC(=O)C1=CC(C)(Br)Cc2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C18H19BrN2O3/c1-18(19)8-13-11-21(10-12-4-6-14(23-2)7-5-12)20-16(13)15(9-18)17(22)24-3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyPVRYCLUYIVSOEJ-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.21
Rot. Bonds4

About methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate

methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate (PubChem CID 143557460) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate
PubChem CID143557460
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namemethyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate
SMILESCOC(=O)C1=CC(C)(Br)Cc2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C18H19BrN2O3/c1-18(19)8-13-11-21(10-12-4-6-14(23-2)7-5-12)20-16(13)15(9-18)17(22)24-3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyPVRYCLUYIVSOEJ-UHFFFAOYSA-N
XLogP3.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-2-[(4-methoxyphenyl)methyl]indazole-7-carboxylate
CID 59023809
1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
1-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668568
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone;1-(5-bromo-1H-pyrazol-4-yl)ethanone
CID 161497882
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
2-[(4-methoxyphenyl)methyl]-4,5-dihydrobenzo[e]indazole
CID 150946226
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
(2S)-2-(dimethylamino)-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]acetic acid
CID 97277528
[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate (CID 143557460) is methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate is COC(=O)C1=CC(C)(Br)Cc2cn(Cc3ccc(OC)cc3)nc21.
What is the InChIKey of methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate?
The InChIKey is PVRYCLUYIVSOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-18(19)8-13-11-21(10-12-4-6-14(23-2)7-5-12)20-16(13)15(9-18)17(22)24-3/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate?
methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate has a molecular weight of 391.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate is sourced from PubChem (CID 143557460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).