sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate

C39H48Cl3N10NaO3 — CID 157489756

About sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate

sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate (PubChem CID 157489756) has the molecular formula C39H48Cl3N10NaO3 and a molecular weight of 834.23 g/mol. Its IUPAC name is sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate.

Molecular Properties

• Compound Name: sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate
• PubChem CID: 157489756
• Molecular Formula: C39H48Cl3N10NaO3
• Molecular Weight: 834.23 g/mol
• Exact Mass: 832.29
• IUPAC Name: sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate
• SMILES: C.CC(=O)Cc1cn(-c2cccnc2)nc1Cl.CC(C)(C)[O-].CCCc1cn(-c2cccnc2)nc1Cl.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.[Na+]
• InChI: InChI=1S/C12H13ClN4O.C11H10ClN3O.C11H12ClN3.C4H9O.CH4.Na/c1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10;1-8(16)5-9-7-15(14-11(9)12)10-3-2-4-13-6-10;1-2-4-9-8-15(14-11(9)12)10-5-3-6-13-7-10;1-4(2,3)5;;/h4-8H,3H2,1-2H3;2-4,6-7H,5H2,1H3;3,5-8H,2,4H2,1H3;1-3H3;1H4;/q;;;-1;;+1
• InChIKey: BXDBFOPTNVLFTR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 152.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.23
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate?

The IUPAC name of sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate (CID 157489756) is sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate.

What is the SMILES notation for sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate?

The canonical SMILES for sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate is C.CC(=O)Cc1cn(-c2cccnc2)nc1Cl.CC(C)(C)[O-].CCCc1cn(-c2cccnc2)nc1Cl.CCN(C(C)=O)c1cn(-c2cccnc2)nc1Cl.[Na+].

What is the InChIKey of sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate?

The InChIKey is BXDBFOPTNVLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O.C11H10ClN3O.C11H12ClN3.C4H9O.CH4.Na/c1-3-16(9(2)18)11-8-17(15-12(11)13)10-5-4-6-14-7-10;1-8(16)5-9-7-15(14-11(9)12)10-3-2-4-13-6-10;1-2-4-9-8-15(14-11(9)12)10-5-3-6-13-7-10;1-4(2,3)5;;/h4-8H,3H2,1-2H3;2-4,6-7H,5H2,1H3;3,5-8H,2,4H2,1H3;1-3H3;1H4;/q;;;-1;;+1.

What are the key properties of sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate?

sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate has a molecular weight of 834.23 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(3-chloro-4-propylpyrazol-1-yl)pyridine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylacetamide;1-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)propan-2-one;methane;2-methylpropan-2-olate is sourced from PubChem (CID 157489756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).