[4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

C18H22ClN3O5S — CID 58308287

IUPAC[4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(Cl)c1N=S(C)(=O)C(C)C
InChIInChI=1S/C18H22ClN3O5S/c1-10(2)28(6,25)21-16-14(26-5)8-7-12(15(16)19)17(24)13-9-20-22(4)18(13)27-11(3)23/h7-10H,1-6H3
InChIKeyARXVTSWXFPQUOZ-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.38
Rot. Bonds6

About [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

[4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (PubChem CID 58308287) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
PubChem CID58308287
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name[4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCOc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(Cl)c1N=S(C)(=O)C(C)C
InChIInChI=1S/C18H22ClN3O5S/c1-10(2)28(6,25)21-16-14(26-5)8-7-12(15(16)19)17(24)13-9-20-22(4)18(13)27-11(3)23/h7-10H,1-6H3
InChIKeyARXVTSWXFPQUOZ-UHFFFAOYSA-N
XLogP3.38
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.38
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-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The IUPAC name of [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (CID 58308287) is [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is COc1ccc(C(=O)c2cnn(C)c2OC(C)=O)c(Cl)c1N=S(C)(=O)C(C)C.
What is the InChIKey of [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The InChIKey is ARXVTSWXFPQUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-10(2)28(6,25)21-16-14(26-5)8-7-12(15(16)19)17(24)13-9-20-22(4)18(13)27-11(3)23/h7-10H,1-6H3.
What are the key properties of [4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
[4-[2-chloro-4-methoxy-3-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate has a molecular weight of 427.91 g/mol, XLogP of 3.38, 6 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-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is sourced from PubChem (CID 58308287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).