4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid

C17H14BrN3O5 — CID 19406021

IUPAC4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2ccc(COc3ccccc3Br)o2)c1C(=O)O
InChIInChI=1S/C17H14BrN3O5/c1-21-15(17(23)24)12(8-19-21)20-16(22)14-7-6-10(26-14)9-25-13-5-3-2-4-11(13)18/h2-8H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyDQPJABVWJRTOKU-UHFFFAOYSA-N
MW420.22 g/mol
LogP3.31
Rot. Bonds6

About 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid

4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19406021) has the molecular formula C17H14BrN3O5 and a molecular weight of 420.22 g/mol. Its IUPAC name is 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19406021
Molecular FormulaC17H14BrN3O5
Molecular Weight420.22 g/mol
Exact Mass419.01
IUPAC Name4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)c2ccc(COc3ccccc3Br)o2)c1C(=O)O
InChIInChI=1S/C17H14BrN3O5/c1-21-15(17(23)24)12(8-19-21)20-16(22)14-7-6-10(26-14)9-25-13-5-3-2-4-11(13)18/h2-8H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyDQPJABVWJRTOKU-UHFFFAOYSA-N
XLogP3.31
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19405995
4-[[4-[(2-bromophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19405997
1-methyl-4-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylic acid
CID 19406103
5-[(2-bromophenoxy)methyl]-N-(2-methoxyphenyl)furan-2-carboxamide
CID 1012463
5-[(2-bromophenoxy)methyl]-N-(2,3-dimethylphenyl)furan-2-carboxamide
CID 19448612
N-(4-acetamidophenyl)-5-[(2-bromophenoxy)methyl]furan-2-carboxamide
CID 1002606
5-[(2-bromophenoxy)methyl]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]furan-2-carboxamide
CID 95744203
5-[(2-bromophenoxy)methyl]-N-quinolin-8-ylfuran-2-carboxamide
CID 35325335
4-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19336639
1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
CID 17024108
1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
CID 19412346
methyl 1-methyl-4-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342140

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid (CID 19406021) is 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NC(=O)c2ccc(COc3ccccc3Br)o2)c1C(=O)O.
What is the InChIKey of 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is DQPJABVWJRTOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O5/c1-21-15(17(23)24)12(8-19-21)20-16(22)14-7-6-10(26-14)9-25-13-5-3-2-4-11(13)18/h2-8H,9H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid?
4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 420.22 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19406021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).