N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide

C23H19ClFN3O3 — CID 4158282

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1cc(CN(Cc2ccc(F)cc2Cl)C(=O)c2cc3ccccc3oc2=O)n(C)n1
InChIInChI=1S/C23H19ClFN3O3/c1-14-9-18(27(2)26-14)13-28(12-16-7-8-17(25)11-20(16)24)22(29)19-10-15-5-3-4-6-21(15)31-23(19)30/h3-11H,12-13H2,1-2H3
InChIKeyCYBXJWRFCCMAEK-UHFFFAOYSA-N
MW439.87 g/mol
LogP4.47
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 4158282) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
PubChem CID4158282
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
SMILESCc1cc(CN(Cc2ccc(F)cc2Cl)C(=O)c2cc3ccccc3oc2=O)n(C)n1
InChIInChI=1S/C23H19ClFN3O3/c1-14-9-18(27(2)26-14)13-28(12-16-7-8-17(25)11-20(16)24)22(29)19-10-15-5-3-4-6-21(15)31-23(19)30/h3-11H,12-13H2,1-2H3
InChIKeyCYBXJWRFCCMAEK-UHFFFAOYSA-N
XLogP4.47
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.47
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-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide (CID 4158282) is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide is Cc1cc(CN(Cc2ccc(F)cc2Cl)C(=O)c2cc3ccccc3oc2=O)n(C)n1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is CYBXJWRFCCMAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-14-9-18(27(2)26-14)13-28(12-16-7-8-17(25)11-20(16)24)22(29)19-10-15-5-3-4-6-21(15)31-23(19)30/h3-11H,12-13H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 439.87 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4158282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).