3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one

C31H26N4O3 — CID 46934657

IUPAC3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2/C=C/c2ccccc2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C31H26N4O3/c1-3-34-19-25(29(36)24-16-13-20(2)32-30(24)34)31(37)35-23(15-14-21-9-5-4-6-10-21)18-26(33-35)28-17-22-11-7-8-12-27(22)38-28/h4-17,19,23H,3,18H2,1-2H3/b15-14+
InChIKeyHEBPZEDXEBGHDH-CCEZHUSRSA-N
MW502.57 g/mol
LogP5.80
Rot. Bonds5

About 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one

3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one (PubChem CID 46934657) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
PubChem CID46934657
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC Name3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2/C=C/c2ccccc2)c(=O)c2ccc(C)nc21
InChIInChI=1S/C31H26N4O3/c1-3-34-19-25(29(36)24-16-13-20(2)32-30(24)34)31(37)35-23(15-14-21-9-5-4-6-10-21)18-26(33-35)28-17-22-11-7-8-12-27(22)38-28/h4-17,19,23H,3,18H2,1-2H3/b15-14+
InChIKeyHEBPZEDXEBGHDH-CCEZHUSRSA-N
XLogP5.80
TPSA80.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The IUPAC name of 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one (CID 46934657) is 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The canonical SMILES for 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one is CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)CC2/C=C/c2ccccc2)c(=O)c2ccc(C)nc21.
What is the InChIKey of 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
The InChIKey is HEBPZEDXEBGHDH-CCEZHUSRSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-3-34-19-25(29(36)24-16-13-20(2)32-30(24)34)31(37)35-23(15-14-21-9-5-4-6-10-21)18-26(33-35)28-17-22-11-7-8-12-27(22)38-28/h4-17,19,23H,3,18H2,1-2H3/b15-14+.
What are the key properties of 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one?
3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one has a molecular weight of 502.57 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzofuran-2-yl)-3-[(E)-2-phenylethenyl]-3,4-dihydropyrazole-2-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 46934657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).