ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

C24H20BrN3O5 — CID 19413508

IUPACethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C24H20BrN3O5/c1-2-31-24(30)20-14-26-28(17-6-4-3-5-7-17)22(20)27-23(29)21-13-12-19(33-21)15-32-18-10-8-16(25)9-11-18/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyVVGDVHNKXLHXAE-UHFFFAOYSA-N
MW510.34 g/mol
LogP5.24
Rot. Bonds8

About ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19413508) has the molecular formula C24H20BrN3O5 and a molecular weight of 510.34 g/mol. Its IUPAC name is ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID19413508
Molecular FormulaC24H20BrN3O5
Molecular Weight510.34 g/mol
Exact Mass509.06
IUPAC Nameethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C24H20BrN3O5/c1-2-31-24(30)20-14-26-28(17-6-4-3-5-7-17)22(20)27-23(29)21-13-12-19(33-21)15-32-18-10-8-16(25)9-11-18/h3-14H,2,15H2,1H3,(H,27,29)
InChIKeyVVGDVHNKXLHXAE-UHFFFAOYSA-N
XLogP5.24
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19467524
ethyl 5-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19456865
ethyl 1-phenyl-5-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-4-carboxylate
CID 19414065
ethyl 1-methyl-5-[[5-(naphthalen-2-yloxymethyl)furan-2-carbonyl]amino]pyrazole-4-carboxylate
CID 19461156
ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19455347
5-[(4-tert-butylphenoxy)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19452545
N-(4-cyano-1-phenylpyrazol-5-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450985
ethyl 5-[[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19459041
5-[(4-butan-2-ylphenoxy)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19450652
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (CID 19413508) is ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is VVGDVHNKXLHXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5/c1-2-31-24(30)20-14-26-28(17-6-4-3-5-7-17)22(20)27-23(29)21-13-12-19(33-21)15-32-18-10-8-16(25)9-11-18/h3-14H,2,15H2,1H3,(H,27,29).
What are the key properties of ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 510.34 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19413508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).