methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate

C27H27N3O5 — CID 19337987

IUPACmethyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)o2)cc1
InChIInChI=1S/C27H27N3O5/c1-17-5-7-20(8-6-17)15-30-19(3)25(18(2)29-30)28-26(31)24-14-13-23(35-24)16-34-22-11-9-21(10-12-22)27(32)33-4/h5-14H,15-16H2,1-4H3,(H,28,31)
InChIKeyASNJLPDQTMXNMY-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.07
Rot. Bonds8

About methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19337987) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
PubChem CID19337987
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namemethyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)o2)cc1
InChIInChI=1S/C27H27N3O5/c1-17-5-7-20(8-6-17)15-30-19(3)25(18(2)29-30)28-26(31)24-14-13-23(35-24)16-34-22-11-9-21(10-12-22)27(32)33-4/h5-14H,15-16H2,1-4H3,(H,28,31)
InChIKeyASNJLPDQTMXNMY-UHFFFAOYSA-N
XLogP5.07
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

5-[(4-bromophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337929
methyl 4-[[5-[[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19393782
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19346560
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463228
methyl 4-[[5-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19394653
methyl 4-[[5-[(1-benzyl-5-methylpyrazol-3-yl)carbamoyl]furan-2-yl]methoxy]benzoate
CID 19337567
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
methyl 2-[[4-[[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406610
5-[(2,4-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337889
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19346518
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19341197
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-[(4-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19394132

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19337987) is methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)Nc3c(C)nn(Cc4ccc(C)cc4)c3C)o2)cc1.
What is the InChIKey of methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
The InChIKey is ASNJLPDQTMXNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17-5-7-20(8-6-17)15-30-19(3)25(18(2)29-30)28-26(31)24-14-13-23(35-24)16-34-22-11-9-21(10-12-22)27(32)33-4/h5-14H,15-16H2,1-4H3,(H,28,31).
What are the key properties of methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 473.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19337987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).