N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine

C14H16ClN5O2S — CID 9121687

IUPACN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\Nc1ccccn1
InChIInChI=1S/C14H16ClN5O2S/c1-10-12(8-17-18-13-4-2-3-6-16-13)14(15)20(19-10)11-5-7-23(21,22)9-11/h2-4,6,8,11H,5,7,9H2,1H3,(H,16,18)/b17-8-/t11-/m0/s1
InChIKeyGKYXDADAQAIUOL-FQKVVYMKSA-N
MW353.84 g/mol
LogP2.05
Rot. Bonds4

About N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine

N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine (PubChem CID 9121687) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
PubChem CID9121687
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC NameN-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\Nc1ccccn1
InChIInChI=1S/C14H16ClN5O2S/c1-10-12(8-17-18-13-4-2-3-6-16-13)14(15)20(19-10)11-5-7-23(21,22)9-11/h2-4,6,8,11H,5,7,9H2,1H3,(H,16,18)/b17-8-/t11-/m0/s1
InChIKeyGKYXDADAQAIUOL-FQKVVYMKSA-N
XLogP2.05
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 52.05
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

3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013478
(Z)-N-(benzimidazol-1-yl)-1-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methanimine
CID 9023853
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-[(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
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
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9150319
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridin-2-amine
CID 3464689
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 N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine (CID 9121687) is N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=N\Nc1ccccn1.
What is the InChIKey of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
The InChIKey is GKYXDADAQAIUOL-FQKVVYMKSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c1-10-12(8-17-18-13-4-2-3-6-16-13)14(15)20(19-10)11-5-7-23(21,22)9-11/h2-4,6,8,11H,5,7,9H2,1H3,(H,16,18)/b17-8-/t11-/m0/s1.
What are the key properties of N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine has a molecular weight of 353.84 g/mol, XLogP of 2.05, 4 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]pyridin-2-amine is sourced from PubChem (CID 9121687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).