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

C15H16Cl2N4O2S — CID 9076548

IUPAC3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\Nc1cccc(Cl)c1
InChIInChI=1S/C15H16Cl2N4O2S/c1-10-14(8-18-19-12-4-2-3-11(16)7-12)15(17)21(20-10)13-5-6-24(22,23)9-13/h2-4,7-8,13,19H,5-6,9H2,1H3/b18-8-/t13-/m1/s1
InChIKeyYISTZWLKHWXTDF-KURMNSRBSA-N
MW387.29 g/mol
LogP3.30
Rot. Bonds4

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

3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline (PubChem CID 9076548) has the molecular formula C15H16Cl2N4O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
PubChem CID9076548
Molecular FormulaC15H16Cl2N4O2S
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\Nc1cccc(Cl)c1
InChIInChI=1S/C15H16Cl2N4O2S/c1-10-14(8-18-19-12-4-2-3-11(16)7-12)15(17)21(20-10)13-5-6-24(22,23)9-13/h2-4,7-8,13,19H,5-6,9H2,1H3/b18-8-/t13-/m1/s1
InChIKeyYISTZWLKHWXTDF-KURMNSRBSA-N
XLogP3.30
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
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)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9150319
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
CID 9359244
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359482
(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
CID 9023853
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,8-dimethylquinolin-2-amine
CID 9154439

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline?
The IUPAC name of 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline (CID 9076548) is 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline.
What is the SMILES notation for 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline?
The canonical SMILES for 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\Nc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline?
The InChIKey is YISTZWLKHWXTDF-KURMNSRBSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2S/c1-10-14(8-18-19-12-4-2-3-11(16)7-12)15(17)21(20-10)13-5-6-24(22,23)9-13/h2-4,7-8,13,19H,5-6,9H2,1H3/b18-8-/t13-/m1/s1.
What are the key properties of 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline?
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline has a molecular weight of 387.29 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline is sourced from PubChem (CID 9076548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).