2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide

C28H34Cl4N4O2 — CID 21328630

IUPAC2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide
SMILESCCCCCCCCCCCC(Cl)C(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1
InChIInChI=1S/C28H34Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-14-22(30)28(38)34-21-13-11-12-20(17-21)33-25-18-26(37)36(35-25)27-23(31)15-19(29)16-24(27)32/h11-13,15-18,22,33,35H,2-10,14H2,1H3,(H,34,38)
InChIKeyMOSXDCDVFWZWCW-UHFFFAOYSA-N
MW600.42 g/mol
LogP9.34
Rot. Bonds15

About 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide

2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide (PubChem CID 21328630) has the molecular formula C28H34Cl4N4O2 and a molecular weight of 600.42 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide
PubChem CID21328630
Molecular FormulaC28H34Cl4N4O2
Molecular Weight600.42 g/mol
Exact Mass598.14
IUPAC Name2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide
SMILESCCCCCCCCCCCC(Cl)C(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1
InChIInChI=1S/C28H34Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-14-22(30)28(38)34-21-13-11-12-20(17-21)33-25-18-26(37)36(35-25)27-23(31)15-19(29)16-24(27)32/h11-13,15-18,22,33,35H,2-10,14H2,1H3,(H,34,38)
InChIKeyMOSXDCDVFWZWCW-UHFFFAOYSA-N
XLogP9.34
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.42
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide?
The IUPAC name of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide (CID 21328630) is 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide.
What is the SMILES notation for 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide?
The canonical SMILES for 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide is CCCCCCCCCCCC(Cl)C(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1.
What is the InChIKey of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide?
The InChIKey is MOSXDCDVFWZWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-14-22(30)28(38)34-21-13-11-12-20(17-21)33-25-18-26(37)36(35-25)27-23(31)15-19(29)16-24(27)32/h11-13,15-18,22,33,35H,2-10,14H2,1H3,(H,34,38).
What are the key properties of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide?
2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide has a molecular weight of 600.42 g/mol, XLogP of 9.34, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tridecanamide is sourced from PubChem (CID 21328630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).