(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

C18H25ClN3O2S+ — CID 8994588

IUPAC(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O2S/c1-13-18(11-21(3)10-15-5-4-6-16(19)9-15)14(2)22(20-13)17-7-8-25(23,24)12-17/h4-6,9,17H,7-8,10-12H2,1-3H3/p+1/t17-/m1/s1
InChIKeyWREAKGLLNIABIK-QGZVFWFLSA-O
MW382.94 g/mol
LogP1.73
Rot. Bonds5

About (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium

(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (PubChem CID 8994588) has the molecular formula C18H25ClN3O2S+ and a molecular weight of 382.94 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
PubChem CID8994588
Molecular FormulaC18H25ClN3O2S+
Molecular Weight382.94 g/mol
Exact Mass382.14
IUPAC Name(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O2S/c1-13-18(11-21(3)10-15-5-4-6-16(19)9-15)14(2)22(20-13)17-7-8-25(23,24)12-17/h4-6,9,17H,7-8,10-12H2,1-3H3/p+1/t17-/m1/s1
InChIKeyWREAKGLLNIABIK-QGZVFWFLSA-O
XLogP1.73
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethoxyphenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995421
1,3-benzoxazol-2-ylmethyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8995289
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(2-methylphenoxy)ethyl]azanium
CID 8995014
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[2-(N-methylanilino)-2-oxoethyl]azanium
CID 8994611
3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 11935509
[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[3-(4-methoxyphenoxy)propyl]-methylazanium
CID 8995340
[2-(3-cyanoanilino)-2-oxoethyl]-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994765
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The IUPAC name of (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium (CID 8994588) is (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium.
What is the SMILES notation for (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The canonical SMILES for (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
The InChIKey is WREAKGLLNIABIK-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H24ClN3O2S/c1-13-18(11-21(3)10-15-5-4-6-16(19)9-15)14(2)22(20-13)17-7-8-25(23,24)12-17/h4-6,9,17H,7-8,10-12H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium?
(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium has a molecular weight of 382.94 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium is sourced from PubChem (CID 8994588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).