benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

C26H21Cl2N5O4 — CID 50907544

IUPACbenzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OCc2ccccc2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-18(24(34)29-2)22(15)31-25(35)21-13-20(26(36)37-14-16-7-4-3-5-8-16)32-33(21)23-19(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyYRZQSGFRXJJLCT-UHFFFAOYSA-N
MW538.39 g/mol
LogP4.85
Rot. Bonds7

About benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate

benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 50907544) has the molecular formula C26H21Cl2N5O4 and a molecular weight of 538.39 g/mol. Its IUPAC name is benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID50907544
Molecular FormulaC26H21Cl2N5O4
Molecular Weight538.39 g/mol
Exact Mass537.10
IUPAC Namebenzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OCc2ccccc2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-18(24(34)29-2)22(15)31-25(35)21-13-20(26(36)37-14-16-7-4-3-5-8-16)32-33(21)23-19(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyYRZQSGFRXJJLCT-UHFFFAOYSA-N
XLogP4.85
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.39
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate 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 benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate (CID 50907544) is benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(=O)OCc2ccccc2)nn1-c1ncccc1Cl.
What is the InChIKey of benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is YRZQSGFRXJJLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O4/c1-15-11-17(27)12-18(24(34)29-2)22(15)31-25(35)21-13-20(26(36)37-14-16-7-4-3-5-8-16)32-33(21)23-19(28)9-6-10-30-23/h3-13H,14H2,1-2H3,(H,29,34)(H,31,35).
What are the key properties of benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate?
benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 538.39 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 50907544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).