ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate

C32H39Cl5N4O4 — CID 21394040

IUPACethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2c(Cl)c(=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2C(=O)OCC)c1
InChIInChI=1S/C32H39Cl5N4O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-27(42)38-22-16-17-23(34)26(20-22)39-30-28(37)31(43)40(41(30)32(44)45-4-2)29-24(35)18-21(33)19-25(29)36/h16-20,39H,3-15H2,1-2H3,(H,38,42)
InChIKeyHXVKZPNWEMDTMS-UHFFFAOYSA-N
MW720.95 g/mol
LogP11.29
Rot. Bonds17

About ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate

ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate (PubChem CID 21394040) has the molecular formula C32H39Cl5N4O4 and a molecular weight of 720.95 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
PubChem CID21394040
Molecular FormulaC32H39Cl5N4O4
Molecular Weight720.95 g/mol
Exact Mass718.14
IUPAC Nameethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2c(Cl)c(=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2C(=O)OCC)c1
InChIInChI=1S/C32H39Cl5N4O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-27(42)38-22-16-17-23(34)26(20-22)39-30-28(37)31(43)40(41(30)32(44)45-4-2)29-24(35)18-21(33)19-25(29)36/h16-20,39H,3-15H2,1-2H3,(H,38,42)
InChIKeyHXVKZPNWEMDTMS-UHFFFAOYSA-N
XLogP11.29
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.95
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide
CID 173375646
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
ethyl 3-[2-chloro-5-(tetradecanoylamino)anilino]-3-ethoxy-2-(2-oxo-1-pyridinyl)prop-2-enoate
CID 70582883
N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
CID 54808683
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-[3-[[2-benzyl-3-oxo-4-(2-oxo-1-pyridinyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 54261435
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 54395152
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
CID 54025361

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate (CID 21394040) is ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(Nc2c(Cl)c(=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2C(=O)OCC)c1.
What is the InChIKey of ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate?
The InChIKey is HXVKZPNWEMDTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl5N4O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-27(42)38-22-16-17-23(34)26(20-22)39-30-28(37)31(43)40(41(30)32(44)45-4-2)29-24(35)18-21(33)19-25(29)36/h16-20,39H,3-15H2,1-2H3,(H,38,42).
What are the key properties of ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate?
ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate has a molecular weight of 720.95 g/mol, XLogP of 11.29, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 21394040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).