methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

C20H24ClN3O6S — CID 58308283

IUPACmethyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOCOc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C20H24ClN3O6S/c1-24-19(30-12-28-2)15(11-22-24)18(25)13-7-8-14(20(26)29-3)17(16(13)21)23-31(27)9-5-4-6-10-31/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyKDKURNQZNMPMMJ-UHFFFAOYSA-N
MW469.95 g/mol
LogP3.36
Rot. Bonds7

About methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308283) has the molecular formula C20H24ClN3O6S and a molecular weight of 469.95 g/mol. Its IUPAC name is methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308283
Molecular FormulaC20H24ClN3O6S
Molecular Weight469.95 g/mol
Exact Mass469.11
IUPAC Namemethyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOCOc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C20H24ClN3O6S/c1-24-19(30-12-28-2)15(11-22-24)18(25)13-7-8-14(20(26)29-3)17(16(13)21)23-31(27)9-5-4-6-10-31/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyKDKURNQZNMPMMJ-UHFFFAOYSA-N
XLogP3.36
TPSA109.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-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

Related Compounds

[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308299
Methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308399
[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-yl] methylsulfanylformate
CID 88936064
Methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308220
Ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308228
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
Methyl 3-methyl-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308243
1-[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
CID 58308244
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
[4-[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
CID 58308256
[4-[2-Chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-lambda6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308287
Methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308289

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308283) is methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is COCOc1c(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is KDKURNQZNMPMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O6S/c1-24-19(30-12-28-2)15(11-22-24)18(25)13-7-8-14(20(26)29-3)17(16(13)21)23-31(27)9-5-4-6-10-31/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 469.95 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[5-(methoxymethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).