3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C20H20N4O3 — CID 73052748

IUPAC3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc4occc4c3)n2)C1
InChIInChI=1S/C20H20N4O3/c1-2-18(25)23-8-3-4-15(11-23)24-12-16(20(21)26)19(22-24)14-5-6-17-13(10-14)7-9-27-17/h2,5-7,9-10,12,15H,1,3-4,8,11H2,(H2,21,26)/t15-/m1/s1
InChIKeyVPHSTKCTZLRGDJ-OAHLLOKOSA-N
MW364.41 g/mol
LogP2.74
Rot. Bonds4

About 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73052748) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73052748
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc4occc4c3)n2)C1
InChIInChI=1S/C20H20N4O3/c1-2-18(25)23-8-3-4-15(11-23)24-12-16(20(21)26)19(22-24)14-5-6-17-13(10-14)7-9-27-17/h2,5-7,9-10,12,15H,1,3-4,8,11H2,(H2,21,26)/t15-/m1/s1
InChIKeyVPHSTKCTZLRGDJ-OAHLLOKOSA-N
XLogP2.74
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73052748) is 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc4occc4c3)n2)C1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is VPHSTKCTZLRGDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-18(25)23-8-3-4-15(11-23)24-12-16(20(21)26)19(22-24)14-5-6-17-13(10-14)7-9-27-17/h2,5-7,9-10,12,15H,1,3-4,8,11H2,(H2,21,26)/t15-/m1/s1.
What are the key properties of 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73052748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).