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

C18H12ClF2N3O3 — CID 59547965

IUPAC4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H12ClF2N3O3/c19-12-5-4-10(18(26)27)8-11(12)9-24-7-6-15(23-24)22-17(25)16-13(20)2-1-3-14(16)21/h1-8H,9H2,(H,26,27)(H,22,23,25)
InChIKeyDVNWTKGRLCWYNT-UHFFFAOYSA-N
MW391.76 g/mol
LogP3.81
Rot. Bonds5

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

4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 59547965) has the molecular formula C18H12ClF2N3O3 and a molecular weight of 391.76 g/mol. Its IUPAC name is 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid
PubChem CID59547965
Molecular FormulaC18H12ClF2N3O3
Molecular Weight391.76 g/mol
Exact Mass391.05
IUPAC Name4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C18H12ClF2N3O3/c19-12-5-4-10(18(26)27)8-11(12)9-24-7-6-15(23-24)22-17(25)16-13(20)2-1-3-14(16)21/h1-8H,9H2,(H,26,27)(H,22,23,25)
InChIKeyDVNWTKGRLCWYNT-UHFFFAOYSA-N
XLogP3.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid (CID 59547965) is 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1.
What is the InChIKey of 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is DVNWTKGRLCWYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O3/c19-12-5-4-10(18(26)27)8-11(12)9-24-7-6-15(23-24)22-17(25)16-13(20)2-1-3-14(16)21/h1-8H,9H2,(H,26,27)(H,22,23,25).
What are the key properties of 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid?
4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 391.76 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59547965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).