N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide

C41H46Cl3N7O5 — CID 20561808

IUPACN-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cc(NC(C)=O)cn2)c1
InChIInChI=1S/C41H46Cl3N7O5/c1-9-32(56-33-16-15-25(40(5,6)10-2)18-29(33)41(7,8)11-3)38(54)47-27-14-12-13-24(17-27)37(53)48-36-35(50-22-28(21-45-50)46-23(4)52)39(55)51(49-36)34-30(43)19-26(42)20-31(34)44/h12-22,32,35H,9-11H2,1-8H3,(H,46,52)(H,47,54)(H,48,49,53)
InChIKeyZEYGQZGWQZSZLO-UHFFFAOYSA-N
MW823.22 g/mol
LogP9.30
Rot. Bonds13

About N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide

N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide (PubChem CID 20561808) has the molecular formula C41H46Cl3N7O5 and a molecular weight of 823.22 g/mol. Its IUPAC name is N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide.

Molecular Properties

Compound NameN-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide
PubChem CID20561808
Molecular FormulaC41H46Cl3N7O5
Molecular Weight823.22 g/mol
Exact Mass821.26
IUPAC NameN-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cc(NC(C)=O)cn2)c1
InChIInChI=1S/C41H46Cl3N7O5/c1-9-32(56-33-16-15-25(40(5,6)10-2)18-29(33)41(7,8)11-3)38(54)47-27-14-12-13-24(17-27)37(53)48-36-35(50-22-28(21-45-50)46-23(4)52)39(55)51(49-36)34-30(43)19-26(42)20-31(34)44/h12-22,32,35H,9-11H2,1-8H3,(H,46,52)(H,47,54)(H,48,49,53)
InChIKeyZEYGQZGWQZSZLO-UHFFFAOYSA-N
XLogP9.30
TPSA147.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.22
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide?
The IUPAC name of N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide (CID 20561808) is N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide.
What is the SMILES notation for N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide?
The canonical SMILES for N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2n2cc(NC(C)=O)cn2)c1.
What is the InChIKey of N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide?
The InChIKey is ZEYGQZGWQZSZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Cl3N7O5/c1-9-32(56-33-16-15-25(40(5,6)10-2)18-29(33)41(7,8)11-3)38(54)47-27-14-12-13-24(17-27)37(53)48-36-35(50-22-28(21-45-50)46-23(4)52)39(55)51(49-36)34-30(43)19-26(42)20-31(34)44/h12-22,32,35H,9-11H2,1-8H3,(H,46,52)(H,47,54)(H,48,49,53).
What are the key properties of N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide?
N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide has a molecular weight of 823.22 g/mol, XLogP of 9.30, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidopyrazol-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]-3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzamide is sourced from PubChem (CID 20561808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).