4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide

C21H20ClFN4O2 — CID 46887224

IUPAC4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide
SMILESCc1nn(-c2ccc(C(N)=O)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN4O2/c1-12-18(10-20(28)25-11-15-3-6-16(23)9-19(15)22)13(2)27(26-12)17-7-4-14(5-8-17)21(24)29/h3-9H,10-11H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyPWBSOBODVGVTBA-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.24
Rot. Bonds6

About 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide

4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide (PubChem CID 46887224) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide
PubChem CID46887224
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide
SMILESCc1nn(-c2ccc(C(N)=O)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN4O2/c1-12-18(10-20(28)25-11-15-3-6-16(23)9-19(15)22)13(2)27(26-12)17-7-4-14(5-8-17)21(24)29/h3-9H,10-11H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeyPWBSOBODVGVTBA-UHFFFAOYSA-N
XLogP3.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide?
The IUPAC name of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide (CID 46887224) is 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide.
What is the SMILES notation for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide?
The canonical SMILES for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide is Cc1nn(-c2ccc(C(N)=O)cc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide?
The InChIKey is PWBSOBODVGVTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-12-18(10-20(28)25-11-15-3-6-16(23)9-19(15)22)13(2)27(26-12)17-7-4-14(5-8-17)21(24)29/h3-9H,10-11H2,1-2H3,(H2,24,29)(H,25,28).
What are the key properties of 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide?
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide has a molecular weight of 414.87 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide is sourced from PubChem (CID 46887224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).