8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide

C21H17N3O4 — CID 1246834

IUPAC8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cccc(Cn4cccn4)c3)c(=O)oc12
InChIInChI=1S/C21H17N3O4/c1-27-18-8-3-6-15-12-17(21(26)28-19(15)18)20(25)23-16-7-2-5-14(11-16)13-24-10-4-9-22-24/h2-12H,13H2,1H3,(H,23,25)
InChIKeyTUPGWWICWXNNFO-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.30
Rot. Bonds5

About 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide

8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide (PubChem CID 1246834) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide
PubChem CID1246834
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3cccc(Cn4cccn4)c3)c(=O)oc12
InChIInChI=1S/C21H17N3O4/c1-27-18-8-3-6-15-12-17(21(26)28-19(15)18)20(25)23-16-7-2-5-14(11-16)13-24-10-4-9-22-24/h2-12H,13H2,1H3,(H,23,25)
InChIKeyTUPGWWICWXNNFO-UHFFFAOYSA-N
XLogP3.30
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide?
The IUPAC name of 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide (CID 1246834) is 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide?
The canonical SMILES for 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3cccc(Cn4cccn4)c3)c(=O)oc12.
What is the InChIKey of 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide?
The InChIKey is TUPGWWICWXNNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-18-8-3-6-15-12-17(21(26)28-19(15)18)20(25)23-16-7-2-5-14(11-16)13-24-10-4-9-22-24/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide?
8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-oxo-N-[3-(pyrazol-1-ylmethyl)phenyl]chromene-3-carboxamide is sourced from PubChem (CID 1246834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).