3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide

C22H21Cl2FN4O2 — CID 60518643

IUPAC3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2FN4O2/c1-29(21(30)13-26-22(31)15-6-9-18(23)19(24)11-15)10-2-3-17-12-20(28-27-17)14-4-7-16(25)8-5-14/h4-9,11-12H,2-3,10,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyHRWLRGKBOMFQLU-UHFFFAOYSA-N
MW463.34 g/mol
LogP4.34
Rot. Bonds8

About 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide

3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide (PubChem CID 60518643) has the molecular formula C22H21Cl2FN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
PubChem CID60518643
Molecular FormulaC22H21Cl2FN4O2
Molecular Weight463.34 g/mol
Exact Mass462.10
IUPAC Name3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2FN4O2/c1-29(21(30)13-26-22(31)15-6-9-18(23)19(24)11-15)10-2-3-17-12-20(28-27-17)14-4-7-16(25)8-5-14/h4-9,11-12H,2-3,10,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyHRWLRGKBOMFQLU-UHFFFAOYSA-N
XLogP4.34
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-[methyl-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]amino]-2-oxoethyl]benzamide
CID 55961175
3-bromo-N-[2-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
CID 55953212
2,4-dichloro-N-[2-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-2-oxoethyl]benzamide
CID 60571055
2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide
CID 55858078
2,4-difluoro-N-[3-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-3-oxopropyl]benzamide
CID 55766799
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-methylphenyl)propanamide
CID 55766895
2-bromo-4-fluoro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylbenzamide
CID 55866365
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1H-indazole-3-carboxamide
CID 86998733
3-[[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylcarbamoyl]amino]propanoic acid
CID 122019002
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 87020189
2-[[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetyl]-methylamino]-N-propylacetamide
CID 56570898
N-[(4-chlorophenyl)methyl]-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide
CID 56539714

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide (CID 60518643) is 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
The InChIKey is HRWLRGKBOMFQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O2/c1-29(21(30)13-26-22(31)15-6-9-18(23)19(24)11-15)10-2-3-17-12-20(28-27-17)14-4-7-16(25)8-5-14/h4-9,11-12H,2-3,10,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide?
3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide has a molecular weight of 463.34 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 60518643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).