3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride

C₃₄H₄₆Cl₄N₁₂O+2 — CID 163541294

About 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride

3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride (PubChem CID 163541294) has the molecular formula C₃₄H₄₆Cl₄N₁₂O+2 and a molecular weight of 780.64 g/mol. Its IUPAC name is 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride
• PubChem CID: 163541294
• Molecular Formula: C₃₄H₄₆Cl₄N₁₂O+2
• Molecular Weight: 780.64 g/mol
• Exact Mass: 778.27
• IUPAC Name: 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride
• SMILES: C.C.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.CCNc1cn(-c2cccnc2)nc1Cl.CC[NH2+]c1c[n+](-c2cccnc2)[nH]c1Cl.Cl
• InChI: InChI=1S/C12H13ClN4O.2C10H11ClN4.2CH4.ClH/c1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10;2*1-2-13-9-7-15(14-10(9)11)8-4-3-5-12-6-8;;;/h4-8H,3H2,1-2H3;2*3-7,13H,2H2,1H3;2*1H4;1H/p+2
• InChIKey: RQSWTGGJXWERLS-UHFFFAOYSA-P
• XLogP: 6.89
• TPSA: 142.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.64
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride?

The IUPAC name of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride (CID 163541294) is 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride.

What is the SMILES notation for 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride?

The canonical SMILES for 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride is C.C.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.CCNc1cn(-c2cccnc2)nc1Cl.CC[NH2+]c1c[n+](-c2cccnc2)[nH]c1Cl.Cl.

What is the InChIKey of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride?

The InChIKey is RQSWTGGJXWERLS-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H13ClN4O.2C10H11ClN4.2CH4.ClH/c1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10;2*1-2-13-9-7-15(14-10(9)11)8-4-3-5-12-6-8;;;/h4-8H,3H2,1-2H3;2*3-7,13H,2H2,1H3;2*1H4;1H/p+2.

What are the key properties of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride?

3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride has a molecular weight of 780.64 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;(5-chloro-2-pyridin-3-yl-1H-pyrazol-2-ium-4-yl)-ethylazanium;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;methane;hydrochloride is sourced from PubChem (CID 163541294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163541294 — identifiers, structure, computed properties (public domain)

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