1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid

C24H14Cl4N4O4 — CID 67737417

IUPAC1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid
SMILESO=C(O)N(c1ccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C24H14Cl4N4O4/c25-13-8-16(27)23(17(28)9-13)32-21(33)11-20(30-32)29-18-6-5-14(10-15(18)26)31(24(34)35)22-7-12-3-1-2-4-19(12)36-22/h1-11,29-30H,(H,34,35)
InChIKeyVMAGMYDDSGIVTC-UHFFFAOYSA-N
MW564.21 g/mol
LogP8.09
Rot. Bonds5

About 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid

1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid (PubChem CID 67737417) has the molecular formula C24H14Cl4N4O4 and a molecular weight of 564.21 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid
PubChem CID67737417
Molecular FormulaC24H14Cl4N4O4
Molecular Weight564.21 g/mol
Exact Mass561.98
IUPAC Name1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid
SMILESO=C(O)N(c1ccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c(Cl)c1)c1cc2ccccc2o1
InChIInChI=1S/C24H14Cl4N4O4/c25-13-8-16(27)23(17(28)9-13)32-21(33)11-20(30-32)29-18-6-5-14(10-15(18)26)31(24(34)35)22-7-12-3-1-2-4-19(12)36-22/h1-11,29-30H,(H,34,35)
InChIKeyVMAGMYDDSGIVTC-UHFFFAOYSA-N
XLogP8.09
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.21
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid?
The IUPAC name of 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid (CID 67737417) is 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid.
What is the SMILES notation for 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid?
The canonical SMILES for 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid is O=C(O)N(c1ccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c(Cl)c1)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid?
The InChIKey is VMAGMYDDSGIVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl4N4O4/c25-13-8-16(27)23(17(28)9-13)32-21(33)11-20(30-32)29-18-6-5-14(10-15(18)26)31(24(34)35)22-7-12-3-1-2-4-19(12)36-22/h1-11,29-30H,(H,34,35).
What are the key properties of 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid?
1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid has a molecular weight of 564.21 g/mol, XLogP of 8.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[3-chloro-4-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]carbamic acid is sourced from PubChem (CID 67737417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).