methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate

C19H14ClF2N3O3 — CID 59547941

IUPACmethyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C19H14ClF2N3O3/c1-28-19(27)11-5-6-13(20)12(9-11)10-25-8-7-16(24-25)23-18(26)17-14(21)3-2-4-15(17)22/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyAICDAJBUTKJNAM-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.90
Rot. Bonds5

About methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate

methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 59547941) has the molecular formula C19H14ClF2N3O3 and a molecular weight of 405.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
PubChem CID59547941
Molecular FormulaC19H14ClF2N3O3
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Namemethyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C19H14ClF2N3O3/c1-28-19(27)11-5-6-13(20)12(9-11)10-25-8-7-16(24-25)23-18(26)17-14(21)3-2-4-15(17)22/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyAICDAJBUTKJNAM-UHFFFAOYSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate (CID 59547941) is methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is AICDAJBUTKJNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O3/c1-28-19(27)11-5-6-13(20)12(9-11)10-25-8-7-16(24-25)23-18(26)17-14(21)3-2-4-15(17)22/h2-9H,10H2,1H3,(H,23,24,26).
What are the key properties of methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate?
methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 405.79 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 59547941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).