3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide

C21H15BrN4O2 — CID 2489999

IUPAC3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C21H15BrN4O2/c22-16-7-2-3-8-17(16)24-21(27)15-13-26(11-5-10-23)25-20(15)19-12-14-6-1-4-9-18(14)28-19/h1-4,6-9,12-13H,5,11H2,(H,24,27)
InChIKeyOSMHXMASHJDOCM-UHFFFAOYSA-N
MW435.28 g/mol
LogP5.22
Rot. Bonds5

About 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide

3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide (PubChem CID 2489999) has the molecular formula C21H15BrN4O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide
PubChem CID2489999
Molecular FormulaC21H15BrN4O2
Molecular Weight435.28 g/mol
Exact Mass434.04
IUPAC Name3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide
SMILESN#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C21H15BrN4O2/c22-16-7-2-3-8-17(16)24-21(27)15-13-26(11-5-10-23)25-20(15)19-12-14-6-1-4-9-18(14)28-19/h1-4,6-9,12-13H,5,11H2,(H,24,27)
InChIKeyOSMHXMASHJDOCM-UHFFFAOYSA-N
XLogP5.22
TPSA83.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide (CID 2489999) is 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide is N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide?
The InChIKey is OSMHXMASHJDOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O2/c22-16-7-2-3-8-17(16)24-21(27)15-13-26(11-5-10-23)25-20(15)19-12-14-6-1-4-9-18(14)28-19/h1-4,6-9,12-13H,5,11H2,(H,24,27).
What are the key properties of 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide?
3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-N-(2-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2489999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).