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

C21H25ClN4O3 — CID 24784840

IUPAC1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIInChI=1S/C21H25ClN4O3/c1-13(2)19-11-15-9-17(22)10-16(20(15)29-19)12-26-14(3)8-18(23-26)21(27)24-25-4-6-28-7-5-25/h8-11,13H,4-7,12H2,1-3H3,(H,24,27)
InChIKeyYTWIMDDIONZBBG-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.74
Rot. Bonds5

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

1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide (PubChem CID 24784840) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide
PubChem CID24784840
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIInChI=1S/C21H25ClN4O3/c1-13(2)19-11-15-9-17(22)10-16(20(15)29-19)12-26-14(3)8-18(23-26)21(27)24-25-4-6-28-7-5-25/h8-11,13H,4-7,12H2,1-3H3,(H,24,27)
InChIKeyYTWIMDDIONZBBG-UHFFFAOYSA-N
XLogP3.74
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-morpholin-4-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide (CID 24784840) is 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide is Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12.
What is the InChIKey of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide?
The InChIKey is YTWIMDDIONZBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13(2)19-11-15-9-17(22)10-16(20(15)29-19)12-26-14(3)8-18(23-26)21(27)24-25-4-6-28-7-5-25/h8-11,13H,4-7,12H2,1-3H3,(H,24,27).
What are the key properties of 1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide?
1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methyl-N-morpholin-4-ylpyrazole-3-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-morpholin-4-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24784840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).