1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide

C23H20ClN3O2 — CID 25005499

IUPAC1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C23H20ClN3O2/c1-14-9-20(23(28)25-19-7-8-19)26-27(14)13-17-11-18(24)10-16-12-21(29-22(16)17)15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,25,28)
InChIKeyIGWYGIMQUPWOGE-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.20
Rot. Bonds5

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide (PubChem CID 25005499) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide
PubChem CID25005499
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C23H20ClN3O2/c1-14-9-20(23(28)25-19-7-8-19)26-27(14)13-17-11-18(24)10-16-12-21(29-22(16)17)15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,25,28)
InChIKeyIGWYGIMQUPWOGE-UHFFFAOYSA-N
XLogP5.20
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide (CID 25005499) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide?
The InChIKey is IGWYGIMQUPWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-14-9-20(23(28)25-19-7-8-19)26-27(14)13-17-11-18(24)10-16-12-21(29-22(16)17)15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,25,28).
What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide?
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-cyclopropyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25005499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).