[2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C20H18FN3O3 — CID 4791006

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3F)cc2)n1
InChIInChI=1S/C20H18FN3O3/c1-13-11-14(2)24(23-13)16-9-7-15(8-10-16)20(26)27-12-19(25)22-18-6-4-3-5-17(18)21/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyRZHHXBXEIVVNPI-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.42
Rot. Bonds5

About [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 4791006) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID4791006
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3F)cc2)n1
InChIInChI=1S/C20H18FN3O3/c1-13-11-14(2)24(23-13)16-9-7-15(8-10-16)20(26)27-12-19(25)22-18-6-4-3-5-17(18)21/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyRZHHXBXEIVVNPI-UHFFFAOYSA-N
XLogP3.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 4791006) is [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccccc3F)cc2)n1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is RZHHXBXEIVVNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-13-11-14(2)24(23-13)16-9-7-15(8-10-16)20(26)27-12-19(25)22-18-6-4-3-5-17(18)21/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 367.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 4791006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).