4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide

C21H21BrN4O2 — CID 91959051

IUPAC4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide
SMILESCCC(C)n1nccc1NC(=O)c1cc2oc(Br)cc2n1Cc1ccccc1
InChIInChI=1S/C21H21BrN4O2/c1-3-14(2)26-20(9-10-23-26)24-21(27)17-11-18-16(12-19(22)28-18)25(17)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,24,27)
InChIKeyUJQKEQQXWFCMRW-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.46
Rot. Bonds6

About 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide

4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide (PubChem CID 91959051) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide
PubChem CID91959051
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide
SMILESCCC(C)n1nccc1NC(=O)c1cc2oc(Br)cc2n1Cc1ccccc1
InChIInChI=1S/C21H21BrN4O2/c1-3-14(2)26-20(9-10-23-26)24-21(27)17-11-18-16(12-19(22)28-18)25(17)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,24,27)
InChIKeyUJQKEQQXWFCMRW-UHFFFAOYSA-N
XLogP5.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-2-bromo-N-(2-propan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide
CID 91959057
4-benzyl-2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]furo[3,2-b]pyrrole-5-carboxamide
CID 91959049
2-bromo-N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-4-prop-2-enylfuro[3,2-b]pyrrole-5-carboxamide
CID 91959028
2-bromo-N-(2-butan-2-ylpyrazol-3-yl)benzamide
CID 78778624
N-(2-butan-2-ylpyrazol-3-yl)-2-chlorobenzamide
CID 78793939
(4-benzyl-2-bromofuro[3,2-b]pyrrol-5-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959090
N-(2-butan-2-ylpyrazol-3-yl)thiophene-3-carboxamide
CID 134025810
N-(2-butan-2-ylpyrazol-3-yl)-3,5-dichloro-4-methoxybenzamide
CID 134049613
N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[3-(difluoromethoxy)phenyl]acetamide
CID 95615142
N-(2-butan-2-ylpyrazol-3-yl)-3-hydroxy-3-phenylbutanamide
CID 110025212
N-(2-butan-2-ylpyrazol-3-yl)-3,4,5-triethoxybenzamide
CID 78778639
N-(2-butan-2-ylpyrazol-3-yl)-4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 78829285

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide (CID 91959051) is 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide is CCC(C)n1nccc1NC(=O)c1cc2oc(Br)cc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide?
The InChIKey is UJQKEQQXWFCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-3-14(2)26-20(9-10-23-26)24-21(27)17-11-18-16(12-19(22)28-18)25(17)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,24,27).
What are the key properties of 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide?
4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-bromo-N-(2-butan-2-ylpyrazol-3-yl)furo[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 91959051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).