1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one

C19H22ClN3O5S — CID 58308474

IUPAC1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one
SMILESCOc1ccc(C(=O)c2cn(C(C)=O)n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H22ClN3O5S/c1-12(24)23-11-14(19(26)22(23)2)18(25)13-7-8-15(28-3)17(16(13)20)21-29(27)9-5-4-6-10-29/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyXILPYKOFSGMULF-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.02
Rot. Bonds4

About 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one

1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one (PubChem CID 58308474) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one.

Molecular Properties

Compound Name1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one
PubChem CID58308474
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one
SMILESCOc1ccc(C(=O)c2cn(C(C)=O)n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H22ClN3O5S/c1-12(24)23-11-14(19(26)22(23)2)18(25)13-7-8-15(28-3)17(16(13)20)21-29(27)9-5-4-6-10-29/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyXILPYKOFSGMULF-UHFFFAOYSA-N
XLogP3.02
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one with MolForge

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Related Compounds

4-[2-chloro-4-methoxy-3-[(1-oxothiolan-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308352
4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one;triethylazanium
CID 159004742
4-[4-methoxy-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308376
[4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
CID 58308325
4-[4-methoxy-2-nitro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1-(naphthalen-2-ylmethyl)pyrazol-3-one
CID 58308262
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308266
[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid
CID 89097896
(2,3-dichloro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 14012570
1-(3-chloro-4-methoxy-2-methylphenyl)ethanone
CID 171007729
4-[3-[[diethyl(oxo)-λ6-sulfanylidene]amino]-2,4-dimethoxybenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308327
N'-[2-chloro-5-(2,3-dichloro-4-methoxybenzoyl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 70514970
4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 58205989

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one?
The IUPAC name of 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one (CID 58308474) is 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one.
What is the SMILES notation for 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one?
The canonical SMILES for 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one is COc1ccc(C(=O)c2cn(C(C)=O)n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one?
The InChIKey is XILPYKOFSGMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-12(24)23-11-14(19(26)22(23)2)18(25)13-7-8-15(28-3)17(16(13)20)21-29(27)9-5-4-6-10-29/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one?
1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one has a molecular weight of 439.92 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-one is sourced from PubChem (CID 58308474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).