[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate

C22H28ClN3O5S — CID 58308305

IUPAC[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)C(C)(C)C)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C22H28ClN3O5S/c1-22(2,3)21(28)31-20-15(13-24-26(20)4)19(27)14-9-10-16(30-5)18(17(14)23)25-32(29)11-7-6-8-12-32/h9-10,13H,6-8,11-12H2,1-5H3
InChIKeyWFKXQGNPWNASPQ-UHFFFAOYSA-N
MW482.00 g/mol
LogP4.55
Rot. Bonds5

About [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate

[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate (PubChem CID 58308305) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate
PubChem CID58308305
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(=O)C(C)(C)C)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C22H28ClN3O5S/c1-22(2,3)21(28)31-20-15(13-24-26(20)4)19(27)14-9-10-16(30-5)18(17(14)23)25-32(29)11-7-6-8-12-32/h9-10,13H,6-8,11-12H2,1-5H3
InChIKeyWFKXQGNPWNASPQ-UHFFFAOYSA-N
XLogP4.55
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone
CID 58308434
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
CID 58308454
[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308456
[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
[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
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
1-[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
CID 58308244
[2-Chloro-4-methoxy-3-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308249
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate (CID 58308305) is [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate is COc1ccc(C(=O)c2cnn(C)c2OC(=O)C(C)(C)C)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate?
The InChIKey is WFKXQGNPWNASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-22(2,3)21(28)31-20-15(13-24-26(20)4)19(27)14-9-10-16(30-5)18(17(14)23)25-32(29)11-7-6-8-12-32/h9-10,13H,6-8,11-12H2,1-5H3.
What are the key properties of [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate?
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate has a molecular weight of 482.00 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58308305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).