N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C18H23N3O3 — CID 95330806

IUPACN-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCC[C@@H](NC(=O)c1oc2c(c1C)C(=O)CCC2)c1cnn(CC)c1
InChIInChI=1S/C18H23N3O3/c1-4-13(12-9-19-21(5-2)10-12)20-18(23)17-11(3)16-14(22)7-6-8-15(16)24-17/h9-10,13H,4-8H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyPIQZJNGJUWQJTB-CYBMUJFWSA-N
MW329.40 g/mol
LogP3.20
Rot. Bonds5

About N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 95330806) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID95330806
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCC[C@@H](NC(=O)c1oc2c(c1C)C(=O)CCC2)c1cnn(CC)c1
InChIInChI=1S/C18H23N3O3/c1-4-13(12-9-19-21(5-2)10-12)20-18(23)17-11(3)16-14(22)7-6-8-15(16)24-17/h9-10,13H,4-8H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyPIQZJNGJUWQJTB-CYBMUJFWSA-N
XLogP3.20
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 95330806) is N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CC[C@@H](NC(=O)c1oc2c(c1C)C(=O)CCC2)c1cnn(CC)c1.
What is the InChIKey of N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is PIQZJNGJUWQJTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-13(12-9-19-21(5-2)10-12)20-18(23)17-11(3)16-14(22)7-6-8-15(16)24-17/h9-10,13H,4-8H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-ethylpyrazol-4-yl)propyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95330806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).