3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole

C30H22N4OS — CID 3660242

IUPAC3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole
SMILESc1ccc(N2N=C(c3cccs3)CC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C30H22N4OS/c1-3-11-22(12-4-1)33-20-24(30(32-33)28-18-21-10-7-8-15-27(21)35-28)26-19-25(29-16-9-17-36-29)31-34(26)23-13-5-2-6-14-23/h1-18,20,26H,19H2
InChIKeyAGYWCMRVKXIGPR-UHFFFAOYSA-N
MW486.60 g/mol
LogP7.70
Rot. Bonds5

About 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole

3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole (PubChem CID 3660242) has the molecular formula C30H22N4OS and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole
PubChem CID3660242
Molecular FormulaC30H22N4OS
Molecular Weight486.60 g/mol
Exact Mass486.15
IUPAC Name3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole
SMILESc1ccc(N2N=C(c3cccs3)CC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C30H22N4OS/c1-3-11-22(12-4-1)33-20-24(30(32-33)28-18-21-10-7-8-15-27(21)35-28)26-19-25(29-16-9-17-36-29)31-34(26)23-13-5-2-6-14-23/h1-18,20,26H,19H2
InChIKeyAGYWCMRVKXIGPR-UHFFFAOYSA-N
XLogP7.70
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole (CID 3660242) is 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole is c1ccc(N2N=C(c3cccs3)CC2c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole?
The InChIKey is AGYWCMRVKXIGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4OS/c1-3-11-22(12-4-1)33-20-24(30(32-33)28-18-21-10-7-8-15-27(21)35-28)26-19-25(29-16-9-17-36-29)31-34(26)23-13-5-2-6-14-23/h1-18,20,26H,19H2.
What are the key properties of 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole?
3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole has a molecular weight of 486.60 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-phenyl-4-(2-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)pyrazole is sourced from PubChem (CID 3660242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).