methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

C20H21ClF3N3O5S — CID 58308399

IUPACmethyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OCC(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H21ClF3N3O5S/c1-27-18(32-11-20(22,23)24)14(10-25-27)17(28)12-6-7-13(19(29)31-2)16(15(12)21)26-33(30)8-4-3-5-9-33/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyWHOKFWDULQXNAT-UHFFFAOYSA-N
MW507.92 g/mol
LogP4.32
Rot. Bonds6

About methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308399) has the molecular formula C20H21ClF3N3O5S and a molecular weight of 507.92 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308399
Molecular FormulaC20H21ClF3N3O5S
Molecular Weight507.92 g/mol
Exact Mass507.08
IUPAC Namemethyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2cnn(C)c2OCC(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H21ClF3N3O5S/c1-27-18(32-11-20(22,23)24)14(10-25-27)17(28)12-6-7-13(19(29)31-2)16(15(12)21)26-33(30)8-4-3-5-9-33/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyWHOKFWDULQXNAT-UHFFFAOYSA-N
XLogP4.32
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate 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 methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308399) is methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is COC(=O)c1ccc(C(=O)c2cnn(C)c2OCC(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is WHOKFWDULQXNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O5S/c1-27-18(32-11-20(22,23)24)14(10-25-27)17(28)12-6-7-13(19(29)31-2)16(15(12)21)26-33(30)8-4-3-5-9-33/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 507.92 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).