N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide

C20H27N3O2 — CID 56800503

IUPACN-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc3c(c2)COC3)n(C(C)(C)C)n1
InChIInChI=1S/C20H27N3O2/c1-19(2,3)16-10-17(23(22-16)20(4,5)6)21-18(24)13-7-8-14-11-25-12-15(14)9-13/h7-10H,11-12H2,1-6H3,(H,21,24)
InChIKeyKRDOUWPUCGJHHC-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.22
Rot. Bonds2

About N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide

N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 56800503) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID56800503
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC NameN-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc3c(c2)COC3)n(C(C)(C)C)n1
InChIInChI=1S/C20H27N3O2/c1-19(2,3)16-10-17(23(22-16)20(4,5)6)21-18(24)13-7-8-14-11-25-12-15(14)9-13/h7-10H,11-12H2,1-6H3,(H,21,24)
InChIKeyKRDOUWPUCGJHHC-UHFFFAOYSA-N
XLogP4.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-(1,3-ditert-butylpyrazol-5-yl)-2-methylbenzamide;hydrochloride
CID 120625352
N-(2-amino-5-methylphenyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 115912217
5-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 167921765
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
N-(4-methyl-1H-pyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 113236962
2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-3-methylbutanoic acid
CID 63733070
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 82881373
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65261387
N-[4-(1-aminoethyl)phenyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63733677
5-(1,3-dihydro-2-benzofuran-5-carbonylamino)pyridine-3-carboxylic acid
CID 63733480
3-(2-aminophenyl)-N-(1,3-ditert-butylpyrazol-5-yl)propanamide;hydrochloride
CID 120609710
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647

Frequently Asked Questions

What is the IUPAC name of N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide (CID 56800503) is N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide is CC(C)(C)c1cc(NC(=O)c2ccc3c(c2)COC3)n(C(C)(C)C)n1.
What is the InChIKey of N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is KRDOUWPUCGJHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-19(2,3)16-10-17(23(22-16)20(4,5)6)21-18(24)13-7-8-14-11-25-12-15(14)9-13/h7-10H,11-12H2,1-6H3,(H,21,24).
What are the key properties of N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide?
N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-ditert-butylpyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 56800503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).