3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide

C23H17ClF3N3O3 — CID 19579847

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)c2)c(C)c1Cl
InChIInChI=1S/C23H17ClF3N3O3/c1-12-21(24)13(2)30(29-12)11-14-4-3-5-15(8-14)22(32)28-16-6-7-17-18(23(25,26)27)10-20(31)33-19(17)9-16/h3-10H,11H2,1-2H3,(H,28,32)
InChIKeyOHUQHXXZEMGHKI-UHFFFAOYSA-N
MW475.85 g/mol
LogP5.58
Rot. Bonds4

About 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide (PubChem CID 19579847) has the molecular formula C23H17ClF3N3O3 and a molecular weight of 475.85 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide
PubChem CID19579847
Molecular FormulaC23H17ClF3N3O3
Molecular Weight475.85 g/mol
Exact Mass475.09
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)c2)c(C)c1Cl
InChIInChI=1S/C23H17ClF3N3O3/c1-12-21(24)13(2)30(29-12)11-14-4-3-5-15(8-14)22(32)28-16-6-7-17-18(23(25,26)27)10-20(31)33-19(17)9-16/h3-10H,11H2,1-2H3,(H,28,32)
InChIKeyOHUQHXXZEMGHKI-UHFFFAOYSA-N
XLogP5.58
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
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 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide (CID 19579847) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)c2)c(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide?
The InChIKey is OHUQHXXZEMGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O3/c1-12-21(24)13(2)30(29-12)11-14-4-3-5-15(8-14)22(32)28-16-6-7-17-18(23(25,26)27)10-20(31)33-19(17)9-16/h3-10H,11H2,1-2H3,(H,28,32).
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide has a molecular weight of 475.85 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]benzamide is sourced from PubChem (CID 19579847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).