N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide

C17H17N3O3 — CID 1225703

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H17N3O3/c1-11-13(10-20(3)18-11)9-19(2)16(21)14-8-12-6-4-5-7-15(12)23-17(14)22/h4-8,10H,9H2,1-3H3
InChIKeyZWACWIMWYWWEAJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.11
Rot. Bonds3

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide (PubChem CID 1225703) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
PubChem CID1225703
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H17N3O3/c1-11-13(10-20(3)18-11)9-19(2)16(21)14-8-12-6-4-5-7-15(12)23-17(14)22/h4-8,10H,9H2,1-3H3
InChIKeyZWACWIMWYWWEAJ-UHFFFAOYSA-N
XLogP2.11
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide (CID 1225703) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
The InChIKey is ZWACWIMWYWWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-13(10-20(3)18-11)9-19(2)16(21)14-8-12-6-4-5-7-15(12)23-17(14)22/h4-8,10H,9H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1225703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).