N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

C21H20N4O3 — CID 166424607

IUPACN-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(Cn3cccn3)o2)Cc2ccccc21
InChIInChI=1S/C21H20N4O3/c1-2-20(26)25-13-16(12-15-6-3-4-7-18(15)25)23-21(27)19-9-8-17(28-19)14-24-11-5-10-22-24/h2-11,16H,1,12-14H2,(H,23,27)
InChIKeyCQRHWHQCDFZLTM-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.40
Rot. Bonds5

About N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide

N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (PubChem CID 166424607) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
PubChem CID166424607
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(Cn3cccn3)o2)Cc2ccccc21
InChIInChI=1S/C21H20N4O3/c1-2-20(26)25-13-16(12-15-6-3-4-7-18(15)25)23-21(27)19-9-8-17(28-19)14-24-11-5-10-22-24/h2-11,16H,1,12-14H2,(H,23,27)
InChIKeyCQRHWHQCDFZLTM-UHFFFAOYSA-N
XLogP2.40
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.40
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 N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide (CID 166424607) is N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is C=CC(=O)N1CC(NC(=O)c2ccc(Cn3cccn3)o2)Cc2ccccc21.
What is the InChIKey of N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
The InChIKey is CQRHWHQCDFZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-20(26)25-13-16(12-15-6-3-4-7-18(15)25)23-21(27)19-9-8-17(28-19)14-24-11-5-10-22-24/h2-11,16H,1,12-14H2,(H,23,27).
What are the key properties of N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide?
N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 166424607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).