formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide

C21H20N4O5 — CID 163340603

IUPACformic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCOc1ccc2c(c1)C(C(=O)Nc1[nH]ncc1-c1ccccc1)CC(=O)N2.O=CO
InChIInChI=1S/C20H18N4O3.CH2O2/c1-27-13-7-8-17-14(9-13)15(10-18(25)22-17)20(26)23-19-16(11-21-24-19)12-5-3-2-4-6-12;2-1-3/h2-9,11,15H,10H2,1H3,(H,22,25)(H2,21,23,24,26);1H,(H,2,3)
InChIKeySBTWTSMCIHRKEO-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.85
Rot. Bonds4

About formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide

formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 163340603) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Nameformic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID163340603
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameformic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESCOc1ccc2c(c1)C(C(=O)Nc1[nH]ncc1-c1ccccc1)CC(=O)N2.O=CO
InChIInChI=1S/C20H18N4O3.CH2O2/c1-27-13-7-8-17-14(9-13)15(10-18(25)22-17)20(26)23-19-16(11-21-24-19)12-5-3-2-4-6-12;2-1-3/h2-9,11,15H,10H2,1H3,(H,22,25)(H2,21,23,24,26);1H,(H,2,3)
InChIKeySBTWTSMCIHRKEO-UHFFFAOYSA-N
XLogP2.85
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide (CID 163340603) is formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide is COc1ccc2c(c1)C(C(=O)Nc1[nH]ncc1-c1ccccc1)CC(=O)N2.O=CO.
What is the InChIKey of formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is SBTWTSMCIHRKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3.CH2O2/c1-27-13-7-8-17-14(9-13)15(10-18(25)22-17)20(26)23-19-16(11-21-24-19)12-5-3-2-4-6-12;2-1-3/h2-9,11,15H,10H2,1H3,(H,22,25)(H2,21,23,24,26);1H,(H,2,3).
What are the key properties of formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide?
formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-methoxy-2-oxo-N-(4-phenyl-1H-pyrazol-5-yl)-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 163340603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).