3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide

C27H21N3O4 — CID 2034497

IUPAC3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1
InChIInChI=1S/C27H21N3O4/c1-15-7-10-17(11-8-15)25(32)26-24(18-5-3-4-6-23(18)34-26)28-27(33)21-14-20(29-30-21)19-13-16(2)9-12-22(19)31/h3-14,31H,1-2H3,(H,28,33)(H,29,30)
InChIKeyKOSUJWOGEMQQKB-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.63
Rot. Bonds5

About 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide

3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 2034497) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID2034497
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1
InChIInChI=1S/C27H21N3O4/c1-15-7-10-17(11-8-15)25(32)26-24(18-5-3-4-6-23(18)34-26)28-27(33)21-14-20(29-30-21)19-13-16(2)9-12-22(19)31/h3-14,31H,1-2H3,(H,28,33)(H,29,30)
InChIKeyKOSUJWOGEMQQKB-UHFFFAOYSA-N
XLogP5.63
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide (CID 2034497) is 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide is Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cc(-c3cc(C)ccc3O)n[nH]2)cc1.
What is the InChIKey of 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is KOSUJWOGEMQQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-15-7-10-17(11-8-15)25(32)26-24(18-5-3-4-6-23(18)34-26)28-27(33)21-14-20(29-30-21)19-13-16(2)9-12-22(19)31/h3-14,31H,1-2H3,(H,28,33)(H,29,30).
What are the key properties of 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide?
3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylphenyl)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2034497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).