3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine

C15H17Cl2N5O2S — CID 9150319

IUPAC3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N5O2S/c1-9-13(7-19-20-15-14(17)5-11(16)6-18-15)10(2)22(21-9)12-3-4-25(23,24)8-12/h5-7,12H,3-4,8H2,1-2H3,(H,18,20)/b19-7-/t12-/m1/s1
InChIKeyVTOKLYLBJCXAJD-BSXPZDSASA-N
MW402.31 g/mol
LogP3.01
Rot. Bonds4

About 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine

3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine (PubChem CID 9150319) has the molecular formula C15H17Cl2N5O2S and a molecular weight of 402.31 g/mol. Its IUPAC name is 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine
PubChem CID9150319
Molecular FormulaC15H17Cl2N5O2S
Molecular Weight402.31 g/mol
Exact Mass401.05
IUPAC Name3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N5O2S/c1-9-13(7-19-20-15-14(17)5-11(16)6-18-15)10(2)22(21-9)12-3-4-25(23,24)8-12/h5-7,12H,3-4,8H2,1-2H3,(H,18,20)/b19-7-/t12-/m1/s1
InChIKeyVTOKLYLBJCXAJD-BSXPZDSASA-N
XLogP3.01
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.01
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)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
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
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
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
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,8-dimethylquinolin-2-amine
CID 9154439
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9121687
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
The IUPAC name of 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine (CID 9150319) is 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine.
What is the SMILES notation for 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
The canonical SMILES for 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\Nc1ncc(Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
The InChIKey is VTOKLYLBJCXAJD-BSXPZDSASA-N. The full InChI is InChI=1S/C15H17Cl2N5O2S/c1-9-13(7-19-20-15-14(17)5-11(16)6-18-15)10(2)22(21-9)12-3-4-25(23,24)8-12/h5-7,12H,3-4,8H2,1-2H3,(H,18,20)/b19-7-/t12-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine?
3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine has a molecular weight of 402.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine is sourced from PubChem (CID 9150319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).