3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide

C18H23N3O2 — CID 2738877

IUPAC3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)
InChIKeyAFFFIVLEKNAGHG-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.58
Rot. Bonds3

About 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 2738877) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide
PubChem CID2738877
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22)
InChIKeyAFFFIVLEKNAGHG-UHFFFAOYSA-N
XLogP2.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide (CID 2738877) is 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is AFFFIVLEKNAGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)16-10-14(21(4)20-16)17(22)19-11-12-5-6-15-13(9-12)7-8-23-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,22).
What are the key properties of 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 2738877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).