[5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

C23H16ClN3O2 — CID 46934215

IUPAC[5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O2/c24-18-7-5-15(6-8-18)20-14-19(22-13-17-3-1-2-4-21(17)29-22)26-27(20)23(28)16-9-11-25-12-10-16/h1-13,20H,14H2
InChIKeyCRIZRAGWKRAOCP-UHFFFAOYSA-N
MW401.85 g/mol
LogP5.47
Rot. Bonds3

About [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

[5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 46934215) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
PubChem CID46934215
Molecular FormulaC23H16ClN3O2
Molecular Weight401.85 g/mol
Exact Mass401.09
IUPAC Name[5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O2/c24-18-7-5-15(6-8-18)20-14-19(22-13-17-3-1-2-4-21(17)29-22)26-27(20)23(28)16-9-11-25-12-10-16/h1-13,20H,14H2
InChIKeyCRIZRAGWKRAOCP-UHFFFAOYSA-N
XLogP5.47
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 46934215) is [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)CC1c1ccc(Cl)cc1.
What is the InChIKey of [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is CRIZRAGWKRAOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c24-18-7-5-15(6-8-18)20-14-19(22-13-17-3-1-2-4-21(17)29-22)26-27(20)23(28)16-9-11-25-12-10-16/h1-13,20H,14H2.
What are the key properties of [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?
[5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 401.85 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-benzofuran-2-yl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 46934215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).