1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide

C23H22ClN3O2 — CID 25007720

IUPAC1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C23H22ClN3O2/c1-14(2)25-23(28)20-9-15(3)27(26-20)13-18-11-19(24)10-17-12-21(29-22(17)18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,25,28)
InChIKeyLMEXJTMBTIXEMV-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.44
Rot. Bonds5

About 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide

1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 25007720) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID25007720
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C23H22ClN3O2/c1-14(2)25-23(28)20-9-15(3)27(26-20)13-18-11-19(24)10-17-12-21(29-22(17)18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,25,28)
InChIKeyLMEXJTMBTIXEMV-UHFFFAOYSA-N
XLogP5.44
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide (CID 25007720) is 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)C)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)oc12.
What is the InChIKey of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LMEXJTMBTIXEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-14(2)25-23(28)20-9-15(3)27(26-20)13-18-11-19(24)10-17-12-21(29-22(17)18)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,25,28).
What are the key properties of 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide?
1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-phenyl-1-benzofuran-7-yl)methyl]-5-methyl-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 25007720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).