methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate

C24H21BrN2O3 — CID 17025336

IUPACmethyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)o1
InChIInChI=1S/C24H21BrN2O3/c1-15-4-8-17(9-5-15)22-21(25)23(18-10-6-16(2)7-11-18)27(26-22)14-19-12-13-20(30-19)24(28)29-3/h4-13H,14H2,1-3H3
InChIKeyUUIFWALRDBMVRC-UHFFFAOYSA-N
MW465.35 g/mol
LogP6.02
Rot. Bonds5

About methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate (PubChem CID 17025336) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
PubChem CID17025336
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Namemethyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)o1
InChIInChI=1S/C24H21BrN2O3/c1-15-4-8-17(9-5-15)22-21(25)23(18-10-6-16(2)7-11-18)27(26-22)14-19-12-13-20(30-19)24(28)29-3/h4-13H,14H2,1-3H3
InChIKeyUUIFWALRDBMVRC-UHFFFAOYSA-N
XLogP6.02
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[[3,5-bis(3-bromophenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 19586233
methyl 5-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]furan-2-carboxylate
CID 7987708
methyl 5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxylate
CID 920228
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 8742717
methyl 5-[[3,5-bis(3-methoxyphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 19585888
methyl 5-[[4-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3418415
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 19454922
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
methyl 5-[[4-(methylamino)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate
CID 126837317
methyl 5-[[1-(2,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]furan-2-carboxylate
CID 7532895

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate (CID 17025336) is methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)o1.
What is the InChIKey of methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is UUIFWALRDBMVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-15-4-8-17(9-5-15)22-21(25)23(18-10-6-16(2)7-11-18)27(26-22)14-19-12-13-20(30-19)24(28)29-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-bromo-3,5-bis(4-methylphenyl)pyrazol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 17025336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).