methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

C20H24ClN3O6S — CID 58308301

IUPACmethyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOCn1cc(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)c(=O)n1C
InChIInChI=1S/C20H24ClN3O6S/c1-23-19(26)15(11-24(23)12-29-2)18(25)13-7-8-14(20(27)30-3)17(16(13)21)22-31(28)9-5-4-6-10-31/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyJBBKFOAWWBKXAN-UHFFFAOYSA-N
MW469.95 g/mol
LogP2.75
Rot. Bonds6

About methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate

methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308301) has the molecular formula C20H24ClN3O6S and a molecular weight of 469.95 g/mol. Its IUPAC name is methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308301
Molecular FormulaC20H24ClN3O6S
Molecular Weight469.95 g/mol
Exact Mass469.11
IUPAC Namemethyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCOCn1cc(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)c(=O)n1C
InChIInChI=1S/C20H24ClN3O6S/c1-23-19(26)15(11-24(23)12-29-2)18(25)13-7-8-14(20(27)30-3)17(16(13)21)22-31(28)9-5-4-6-10-31/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyJBBKFOAWWBKXAN-UHFFFAOYSA-N
XLogP2.75
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-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-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308301) is methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is COCn1cc(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)c(=O)n1C.
What is the InChIKey of methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is JBBKFOAWWBKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O6S/c1-23-19(26)15(11-24(23)12-29-2)18(25)13-7-8-14(20(27)30-3)17(16(13)21)22-31(28)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-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 469.95 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).