N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide

C22H16Cl2FN3O3 — CID 42793279

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
SMILESCn1cc(Cl)c(CN(Cc2ccc(F)cc2Cl)C(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C22H16Cl2FN3O3/c1-27-11-18(24)19(26-27)12-28(10-14-6-7-15(25)9-17(14)23)21(29)16-8-13-4-2-3-5-20(13)31-22(16)30/h2-9,11H,10,12H2,1H3
InChIKeyLCCCWJPLWSUJCU-UHFFFAOYSA-N
MW460.29 g/mol
LogP4.82
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 42793279) has the molecular formula C22H16Cl2FN3O3 and a molecular weight of 460.29 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
PubChem CID42793279
Molecular FormulaC22H16Cl2FN3O3
Molecular Weight460.29 g/mol
Exact Mass459.06
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide
SMILESCn1cc(Cl)c(CN(Cc2ccc(F)cc2Cl)C(=O)c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C22H16Cl2FN3O3/c1-27-11-18(24)19(26-27)12-28(10-14-6-7-15(25)9-17(14)23)21(29)16-8-13-4-2-3-5-20(13)31-22(16)30/h2-9,11H,10,12H2,1H3
InChIKeyLCCCWJPLWSUJCU-UHFFFAOYSA-N
XLogP4.82
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 54.82
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-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide (CID 42793279) is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide is Cn1cc(Cl)c(CN(Cc2ccc(F)cc2Cl)C(=O)c2cc3ccccc3oc2=O)n1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is LCCCWJPLWSUJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3/c1-27-11-18(24)19(26-27)12-28(10-14-6-7-15(25)9-17(14)23)21(29)16-8-13-4-2-3-5-20(13)31-22(16)30/h2-9,11H,10,12H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 460.29 g/mol, XLogP of 4.82, 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-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 42793279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).