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

C24H30ClN3O3 — CID 24783314

IUPAC1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide
SMILESCOC1CCC(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)CC1
InChIInChI=1S/C24H30ClN3O3/c1-14(2)22-12-16-10-18(25)11-17(23(16)31-22)13-28-15(3)9-21(27-28)24(29)26-19-5-7-20(30-4)8-6-19/h9-12,14,19-20H,5-8,13H2,1-4H3,(H,26,29)
InChIKeyJGPDUNCFJGZLAS-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.45
Rot. Bonds6

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

1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide (PubChem CID 24783314) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide
PubChem CID24783314
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide
SMILESCOC1CCC(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)CC1
InChIInChI=1S/C24H30ClN3O3/c1-14(2)22-12-16-10-18(25)11-17(23(16)31-22)13-28-15(3)9-21(27-28)24(29)26-19-5-7-20(30-4)8-6-19/h9-12,14,19-20H,5-8,13H2,1-4H3,(H,26,29)
InChIKeyJGPDUNCFJGZLAS-UHFFFAOYSA-N
XLogP5.45
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide (CID 24783314) is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide is COC1CCC(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)CC1.
What is the InChIKey of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is JGPDUNCFJGZLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-14(2)22-12-16-10-18(25)11-17(23(16)31-22)13-28-15(3)9-21(27-28)24(29)26-19-5-7-20(30-4)8-6-19/h9-12,14,19-20H,5-8,13H2,1-4H3,(H,26,29).
What are the key properties of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide?
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-N-(4-methoxycyclohexyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 24783314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).