tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate

C34H43Cl3N4O4 — CID 54339685

IUPACtetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(Cl)c(-n2[nH]c(Nc3cc(N4CCCC4=O)ccc3Cl)cc2=O)c(Cl)c1
InChIInChI=1S/C34H43Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-45-34(44)24-20-27(36)33(28(37)21-24)41-32(43)23-30(39-41)38-29-22-25(16-17-26(29)35)40-18-14-15-31(40)42/h16-17,20-23,38-39H,2-15,18-19H2,1H3
InChIKeyTYANMURCBQXPSM-UHFFFAOYSA-N
MW678.10 g/mol
LogP9.85
Rot. Bonds18

About tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate

tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate (PubChem CID 54339685) has the molecular formula C34H43Cl3N4O4 and a molecular weight of 678.10 g/mol. Its IUPAC name is tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate.

Molecular Properties

Compound Nametetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate
PubChem CID54339685
Molecular FormulaC34H43Cl3N4O4
Molecular Weight678.10 g/mol
Exact Mass676.23
IUPAC Nametetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cc(Cl)c(-n2[nH]c(Nc3cc(N4CCCC4=O)ccc3Cl)cc2=O)c(Cl)c1
InChIInChI=1S/C34H43Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-45-34(44)24-20-27(36)33(28(37)21-24)41-32(43)23-30(39-41)38-29-22-25(16-17-26(29)35)40-18-14-15-31(40)42/h16-17,20-23,38-39H,2-15,18-19H2,1H3
InChIKeyTYANMURCBQXPSM-UHFFFAOYSA-N
XLogP9.85
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.10
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]-3-oct-1-enylpyrrolidine-2,5-dione
CID 67932869
heptyl 3,4-dichlorobenzoate
CID 122397829
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
tetradecyl 4-[5-[(3-acetamidobenzoyl)amino]-3-oxo-4-piperidin-1-yl-1H-pyrazol-2-yl]-3,5-dichlorobenzoate
CID 54569063
N-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 55676037
methyl 4-chloro-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]benzoate
CID 39969691
N-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 55675256
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
N-[1-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55676128
tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate
CID 135737561
butyl 4-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]benzoate
CID 35144060
1-(4-heptanoylphenyl)pyrrolidin-2-one
CID 114752117

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate?
The IUPAC name of tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate (CID 54339685) is tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate.
What is the SMILES notation for tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate?
The canonical SMILES for tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate is CCCCCCCCCCCCCCOC(=O)c1cc(Cl)c(-n2[nH]c(Nc3cc(N4CCCC4=O)ccc3Cl)cc2=O)c(Cl)c1.
What is the InChIKey of tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate?
The InChIKey is TYANMURCBQXPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl3N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-45-34(44)24-20-27(36)33(28(37)21-24)41-32(43)23-30(39-41)38-29-22-25(16-17-26(29)35)40-18-14-15-31(40)42/h16-17,20-23,38-39H,2-15,18-19H2,1H3.
What are the key properties of tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate?
tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate has a molecular weight of 678.10 g/mol, XLogP of 9.85, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3,5-dichloro-4-[5-[2-chloro-5-(2-oxopyrrolidin-1-yl)anilino]-3-oxo-1H-pyrazol-2-yl]benzoate is sourced from PubChem (CID 54339685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).