1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid

C26H19N3O5 — CID 10161263

IUPAC1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid
SMILESO=C(Nc1nn(-c2ccccc2)cc1C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C26H19N3O5/c30-25(31)22-15-29(20-9-5-2-6-10-20)28-24(22)27-26(32)33-16-21-14-19-13-18(11-12-23(19)34-21)17-7-3-1-4-8-17/h1-15H,16H2,(H,30,31)(H,27,28,32)
InChIKeyIGQXJYRUHAQEGM-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.73
Rot. Bonds6

About 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid

1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid (PubChem CID 10161263) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid
PubChem CID10161263
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid
SMILESO=C(Nc1nn(-c2ccccc2)cc1C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C26H19N3O5/c30-25(31)22-15-29(20-9-5-2-6-10-20)28-24(22)27-26(32)33-16-21-14-19-13-18(11-12-23(19)34-21)17-7-3-1-4-8-17/h1-15H,16H2,(H,30,31)(H,27,28,32)
InChIKeyIGQXJYRUHAQEGM-UHFFFAOYSA-N
XLogP5.73
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]-3-pyridazin-3-ylpropanoic acid
CID 22062817
3-(4-bromophenyl)-2-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 22062872
2-(5-phenyl-1-benzofuran-2-yl)acetic acid
CID 82177271
2-[[5-(4-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-pyridin-4-ylpropanoic acid
CID 22062789
1-hydroxy-3-(5-phenyl-1-benzofuran-2-yl)propan-2-one
CID 132579909
(2R)-2-[[5-(1H-indol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 12990917
(2R)-2-[[5-(2-fluorophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 69427394
(2R)-3-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
CID 69429513
3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid
CID 174755409
(2R)-2-[[5-(3-cyanophenyl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 69428543
1-[4-(benzo[e][1]benzofuran-2-carbonyl)-1-phenylpyrazol-3-yl]ethanone
CID 11326471
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1-benzofuran-2-yl]methoxycarbonylamino]-3-(4-fluorophenyl)propanoic acid
CID 12990931

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid (CID 10161263) is 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid is O=C(Nc1nn(-c2ccccc2)cc1C(=O)O)OCc1cc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid?
The InChIKey is IGQXJYRUHAQEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c30-25(31)22-15-29(20-9-5-2-6-10-20)28-24(22)27-26(32)33-16-21-14-19-13-18(11-12-23(19)34-21)17-7-3-1-4-8-17/h1-15H,16H2,(H,30,31)(H,27,28,32).
What are the key properties of 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid?
1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid has a molecular weight of 453.45 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(5-phenyl-1-benzofuran-2-yl)methoxycarbonylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10161263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).