N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide

C17H19ClN4O4S — CID 9359244

IUPACN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C17H19ClN4O4S/c1-11-15(16(18)22(21-11)13-7-8-27(24,25)10-13)9-19-20-17(23)12-3-5-14(26-2)6-4-12/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,23)/b19-9-/t13-/m0/s1
InChIKeyWIORDLSCGOYYKW-ATDWHHCWSA-N
MW410.88 g/mol
LogP1.98
Rot. Bonds5

About N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide

N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide (PubChem CID 9359244) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
PubChem CID9359244
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC NameN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1
InChIInChI=1S/C17H19ClN4O4S/c1-11-15(16(18)22(21-11)13-7-8-27(24,25)10-13)9-19-20-17(23)12-3-5-14(26-2)6-4-12/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,23)/b19-9-/t13-/m0/s1
InChIKeyWIORDLSCGOYYKW-ATDWHHCWSA-N
XLogP1.98
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359482
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013478
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
(2S)-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154538
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 8855690
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9352742

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide (CID 9359244) is N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)cc1.
What is the InChIKey of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide?
The InChIKey is WIORDLSCGOYYKW-ATDWHHCWSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-11-15(16(18)22(21-11)13-7-8-27(24,25)10-13)9-19-20-17(23)12-3-5-14(26-2)6-4-12/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,23)/b19-9-/t13-/m0/s1.
What are the key properties of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide?
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide has a molecular weight of 410.88 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 9359244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).