1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide

C26H26ClN3O3 — CID 25005495

IUPAC1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(O)CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C26H26ClN3O3/c1-16-11-23(26(32)28-21-7-9-22(31)10-8-21)29-30(16)15-19-13-20(27)12-18-14-24(33-25(18)19)17-5-3-2-4-6-17/h2-6,11-14,21-22,31H,7-10,15H2,1H3,(H,28,32)
InChIKeyLDWZNOCHKIBTDD-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.34
Rot. Bonds5

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide (PubChem CID 25005495) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide
PubChem CID25005495
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(O)CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C26H26ClN3O3/c1-16-11-23(26(32)28-21-7-9-22(31)10-8-21)29-30(16)15-19-13-20(27)12-18-14-24(33-25(18)19)17-5-3-2-4-6-17/h2-6,11-14,21-22,31H,7-10,15H2,1H3,(H,28,32)
InChIKeyLDWZNOCHKIBTDD-UHFFFAOYSA-N
XLogP5.34
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-{[5-chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-1H-pyrazole-3-carboxylic acid
CID 24784836
1-{[5-chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-N-[trans-4-(methyloxy)cyclohexyl]-1H-pyrazole-3-carboxamide
CID 24783314
1-{[5-Chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide
CID 24784839
1-{[5-Chloro-2-(1-methylethyl)-1-benzofuran-7-yl]methyl}-5-methyl-N-4-morpholinyl-1H-pyrazole-3-carboxamide
CID 24784840
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
CID 24785079
1-[(5-chloro-2-propyl-1-benzofuran-7-yl)methyl]-5-methyl-1H-pyrazole-3-carboxylic Acid
CID 24785588
1-[(5-Chloro-2-cyclopropyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 24785591
1-[(5-Chloro-2-cyclohexyl-1-benzofuran-7-yl)methyl]-5-methyl-1H-pyrazole-3-carboxylic Acid
CID 24785594
1-[(2-Tert-butyl-5-chloro-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 24785595
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 24785862
1-[(5-Chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
CID 25002355
1-[(5-Chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(1,1-dimethylethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 25002703

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide (CID 25005495) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2CCC(O)CC2)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is LDWZNOCHKIBTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-16-11-23(26(32)28-21-7-9-22(31)10-8-21)29-30(16)15-19-13-20(27)12-18-14-24(33-25(18)19)17-5-3-2-4-6-17/h2-6,11-14,21-22,31H,7-10,15H2,1H3,(H,28,32).
What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide?
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-N-(4-hydroxycyclohexyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 25005495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).