[5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate

C40H44Cl3N5O5 — CID 70590009

IUPAC[5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate
SMILESCCCCCCCC(CCC(C)OC)NC(=O)N(c1ccccc1)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C40H44Cl3N5O5/c1-4-5-6-7-9-17-29(23-22-26(2)52-3)44-39(50)47(30-18-10-8-11-19-30)37-36(38(49)48(46-37)35-32(42)24-28(41)25-33(35)43)53-40(51)45-34-21-14-16-27-15-12-13-20-31(27)34/h8,10-16,18-21,24-26,29,46H,4-7,9,17,22-23H2,1-3H3,(H,44,50)(H,45,51)
InChIKeyLMCRZLBHCVILSD-UHFFFAOYSA-N
MW781.18 g/mol
LogP11.28
Rot. Bonds16

About [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate

[5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate (PubChem CID 70590009) has the molecular formula C40H44Cl3N5O5 and a molecular weight of 781.18 g/mol. Its IUPAC name is [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate
PubChem CID70590009
Molecular FormulaC40H44Cl3N5O5
Molecular Weight781.18 g/mol
Exact Mass779.24
IUPAC Name[5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate
SMILESCCCCCCCC(CCC(C)OC)NC(=O)N(c1ccccc1)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1OC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C40H44Cl3N5O5/c1-4-5-6-7-9-17-29(23-22-26(2)52-3)44-39(50)47(30-18-10-8-11-19-30)37-36(38(49)48(46-37)35-32(42)24-28(41)25-33(35)43)53-40(51)45-34-21-14-16-27-15-12-13-20-31(27)34/h8,10-16,18-21,24-26,29,46H,4-7,9,17,22-23H2,1-3H3,(H,44,50)(H,45,51)
InChIKeyLMCRZLBHCVILSD-UHFFFAOYSA-N
XLogP11.28
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.18
LogP ≤ 511.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate (CID 70590009) is [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate is CCCCCCCC(CCC(C)OC)NC(=O)N(c1ccccc1)c1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1OC(=O)Nc1cccc2ccccc12.
What is the InChIKey of [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is LMCRZLBHCVILSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl3N5O5/c1-4-5-6-7-9-17-29(23-22-26(2)52-3)44-39(50)47(30-18-10-8-11-19-30)37-36(38(49)48(46-37)35-32(42)24-28(41)25-33(35)43)53-40(51)45-34-21-14-16-27-15-12-13-20-31(27)34/h8,10-16,18-21,24-26,29,46H,4-7,9,17,22-23H2,1-3H3,(H,44,50)(H,45,51).
What are the key properties of [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate?
[5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 781.18 g/mol, XLogP of 11.28, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[N-(2-methoxydodecan-5-ylcarbamoyl)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 70590009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).