[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate

C45H48ClN7O5 — CID 54320957

IUPAC[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)Oc1nc(-n2nc(-c3ccccc3)c(Cl)c2NC(=O)c2ccccc2)[nH]c1-c1ccccc1NC(=O)C(C)Oc1ccc(C)cc1C
InChIInChI=1S/C45H48ClN7O5/c1-6-8-26-52(27-9-7-2)45(56)58-43-39(34-22-16-17-23-35(34)47-41(54)31(5)57-36-25-24-29(3)28-30(36)4)48-44(50-43)53-40(49-42(55)33-20-14-11-15-21-33)37(46)38(51-53)32-18-12-10-13-19-32/h10-25,28,31H,6-9,26-27H2,1-5H3,(H,47,54)(H,48,50)(H,49,55)
InChIKeyMULLCZANPIYFNH-UHFFFAOYSA-N
MW802.38 g/mol
LogP10.26
Rot. Bonds16

About [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate

[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate (PubChem CID 54320957) has the molecular formula C45H48ClN7O5 and a molecular weight of 802.38 g/mol. Its IUPAC name is [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate.

Molecular Properties

Compound Name[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate
PubChem CID54320957
Molecular FormulaC45H48ClN7O5
Molecular Weight802.38 g/mol
Exact Mass801.34
IUPAC Name[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate
SMILESCCCCN(CCCC)C(=O)Oc1nc(-n2nc(-c3ccccc3)c(Cl)c2NC(=O)c2ccccc2)[nH]c1-c1ccccc1NC(=O)C(C)Oc1ccc(C)cc1C
InChIInChI=1S/C45H48ClN7O5/c1-6-8-26-52(27-9-7-2)45(56)58-43-39(34-22-16-17-23-35(34)47-41(54)31(5)57-36-25-24-29(3)28-30(36)4)48-44(50-43)53-40(49-42(55)33-20-14-11-15-21-33)37(46)38(51-53)32-18-12-10-13-19-32/h10-25,28,31H,6-9,26-27H2,1-5H3,(H,47,54)(H,48,50)(H,49,55)
InChIKeyMULLCZANPIYFNH-UHFFFAOYSA-N
XLogP10.26
TPSA143.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.38
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-(4-chlorophenyl)-2-[4-[1-(2,4-dimethylphenyl)propyl]phenyl]-1H-pyrrole-3-carbonitrile;N-[4-chloro-1-[5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-4-phenoxy-1H-imidazol-2-yl]-3-phenylpyrazol-5-yl]benzamide;2-(2,4-dimethylphenoxy)-N-[2-(4-phenoxy-2-phenyl-1H-imidazol-5-yl)phenyl]propanamide;formaldehyde
CID 91321569
2-(2,4-dimethylphenoxy)-N-[2-(4-phenoxy-2-phenyl-1H-imidazol-5-yl)phenyl]propanamide
CID 22095117
(2S)-2-(2,5-dimethylphenoxy)-N-(2-phenylphenyl)propanamide
CID 40866622
N-[(2S)-butan-2-yl]-2-[[(2R)-2-(2,4-dimethylphenoxy)propanoyl]amino]benzamide
CID 9173023
N-[4-[2-(2,4-dimethylphenoxy)propanoylamino]-5-fluoro-2-hydroxyphenyl]benzamide
CID 20576475
N-(4-butylphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 53266463
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)propanamide
CID 133162179
2-chloro-N-[5-chloro-4-[2-(2-chloro-4-methylphenoxy)propanoylamino]-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]benzamide
CID 54083407
N-(2-aminophenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 16781926
(2R)-N-(2-bromophenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 837584
2-[[(2R)-2-(2,4-dimethylphenoxy)propanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 9172865
(2S)-N-(5-chloro-2-phenoxyphenyl)-2-(2,4-dimethylphenoxy)propanamide
CID 9172968

Frequently Asked Questions

What is the IUPAC name of [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate?
The IUPAC name of [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate (CID 54320957) is [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate.
What is the SMILES notation for [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate?
The canonical SMILES for [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate is CCCCN(CCCC)C(=O)Oc1nc(-n2nc(-c3ccccc3)c(Cl)c2NC(=O)c2ccccc2)[nH]c1-c1ccccc1NC(=O)C(C)Oc1ccc(C)cc1C.
What is the InChIKey of [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate?
The InChIKey is MULLCZANPIYFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN7O5/c1-6-8-26-52(27-9-7-2)45(56)58-43-39(34-22-16-17-23-35(34)47-41(54)31(5)57-36-25-24-29(3)28-30(36)4)48-44(50-43)53-40(49-42(55)33-20-14-11-15-21-33)37(46)38(51-53)32-18-12-10-13-19-32/h10-25,28,31H,6-9,26-27H2,1-5H3,(H,47,54)(H,48,50)(H,49,55).
What are the key properties of [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate?
[2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate has a molecular weight of 802.38 g/mol, XLogP of 10.26, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-benzamido-4-chloro-3-phenylpyrazol-1-yl)-5-[2-[2-(2,4-dimethylphenoxy)propanoylamino]phenyl]-1H-imidazol-4-yl] N,N-dibutylcarbamate is sourced from PubChem (CID 54320957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).