1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide

C25H27ClN4O2 — CID 24785079

IUPAC1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
SMILESCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)cc1
InChIInChI=1S/C25H27ClN4O2/c1-15(2)23-12-18-10-20(26)11-19(24(18)32-23)14-30-16(3)9-22(29-30)25(31)28-21-7-5-17(6-8-21)13-27-4/h5-12,15,27H,13-14H2,1-4H3,(H,28,31)
InChIKeyXDMJIJUZTBXYQQ-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.73
Rot. Bonds7

About 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide

1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 24785079) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
PubChem CID24785079
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide
SMILESCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)cc4cc(C(C)C)oc34)n2)cc1
InChIInChI=1S/C25H27ClN4O2/c1-15(2)23-12-18-10-20(26)11-19(24(18)32-23)14-30-16(3)9-22(29-30)25(31)28-21-7-5-17(6-8-21)13-27-4/h5-12,15,27H,13-14H2,1-4H3,(H,28,31)
InChIKeyXDMJIJUZTBXYQQ-UHFFFAOYSA-N
XLogP5.73
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
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]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide (CID 24785079) is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide is CNCc1ccc(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]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is XDMJIJUZTBXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-15(2)23-12-18-10-20(26)11-19(24(18)32-23)14-30-16(3)9-22(29-30)25(31)28-21-7-5-17(6-8-21)13-27-4/h5-12,15,27H,13-14H2,1-4H3,(H,28,31).
What are the key properties of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide?
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 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]-5-methyl-N-[4-(methylaminomethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 24785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).