3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide

C17H20ClN3O2 — CID 119043174

IUPAC3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2COc3c(Cl)cccc32)c(C(C)(C)C)n1
InChIInChI=1S/C17H20ClN3O2/c1-17(2,3)15-11(8-21(4)20-15)16(22)19-13-9-23-14-10(13)6-5-7-12(14)18/h5-8,13H,9H2,1-4H3,(H,19,22)
InChIKeyMVJWGLGUEYQFDR-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.23
Rot. Bonds2

About 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide

3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 119043174) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide
PubChem CID119043174
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2COc3c(Cl)cccc32)c(C(C)(C)C)n1
InChIInChI=1S/C17H20ClN3O2/c1-17(2,3)15-11(8-21(4)20-15)16(22)19-13-9-23-14-10(13)6-5-7-12(14)18/h5-8,13H,9H2,1-4H3,(H,19,22)
InChIKeyMVJWGLGUEYQFDR-UHFFFAOYSA-N
XLogP3.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide (CID 119043174) is 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2COc3c(Cl)cccc32)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is MVJWGLGUEYQFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-17(2,3)15-11(8-21(4)20-15)16(22)19-13-9-23-14-10(13)6-5-7-12(14)18/h5-8,13H,9H2,1-4H3,(H,19,22).
What are the key properties of 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide?
3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 119043174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).