2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide

C17H11Cl3FN3O — CID 46947745

IUPAC2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)c1c(F)cccc1Cl
InChIInChI=1S/C17H11Cl3FN3O/c18-11-5-4-10(13(20)8-11)9-24-7-6-15(23-24)22-17(25)16-12(19)2-1-3-14(16)21/h1-8H,9H2,(H,22,23,25)
InChIKeyBLSNMFLMIXOOTM-UHFFFAOYSA-N
MW398.65 g/mol
LogP5.28
Rot. Bonds4

About 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide

2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide (PubChem CID 46947745) has the molecular formula C17H11Cl3FN3O and a molecular weight of 398.65 g/mol. Its IUPAC name is 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
PubChem CID46947745
Molecular FormulaC17H11Cl3FN3O
Molecular Weight398.65 g/mol
Exact Mass397.00
IUPAC Name2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)c1c(F)cccc1Cl
InChIInChI=1S/C17H11Cl3FN3O/c18-11-5-4-10(13(20)8-11)9-24-7-6-15(23-24)22-17(25)16-12(19)2-1-3-14(16)21/h1-8H,9H2,(H,22,23,25)
InChIKeyBLSNMFLMIXOOTM-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide (CID 46947745) is 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide is O=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide?
The InChIKey is BLSNMFLMIXOOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3FN3O/c18-11-5-4-10(13(20)8-11)9-24-7-6-15(23-24)22-17(25)16-12(19)2-1-3-14(16)21/h1-8H,9H2,(H,22,23,25).
What are the key properties of 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide?
2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide has a molecular weight of 398.65 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide is sourced from PubChem (CID 46947745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).