2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol

C28H32Cl2N6O — CID 165106562

About 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol

2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol (PubChem CID 165106562) has the molecular formula C28H32Cl2N6O and a molecular weight of 539.51 g/mol. Its IUPAC name is 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol
• PubChem CID: 165106562
• Molecular Formula: C28H32Cl2N6O
• Molecular Weight: 539.51 g/mol
• Exact Mass: 538.20
• IUPAC Name: 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol
• SMILES: Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.Cc1nn(CC2CC2)cc1Cc1cccnc1Cl
• InChI: InChI=1S/C14H16ClN3O.C14H16ClN3/c1-9-12(8-18(17-9)7-10-4-5-10)13(19)11-3-2-6-16-14(11)15;1-10-13(7-12-3-2-6-16-14(12)15)9-18(17-10)8-11-4-5-11/h2-3,6,8,10,13,19H,4-5,7H2,1H3;2-3,6,9,11H,4-5,7-8H2,1H3
• InChIKey: ZFRMVWJQGPUUJC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol?

The IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol (CID 165106562) is 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol.

What is the SMILES notation for 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol?

The canonical SMILES for 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol is Cc1nn(CC2CC2)cc1C(O)c1cccnc1Cl.Cc1nn(CC2CC2)cc1Cc1cccnc1Cl.

What is the InChIKey of 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol?

The InChIKey is ZFRMVWJQGPUUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.C14H16ClN3/c1-9-12(8-18(17-9)7-10-4-5-10)13(19)11-3-2-6-16-14(11)15;1-10-13(7-12-3-2-6-16-14(12)15)9-18(17-10)8-11-4-5-11/h2-3,6,8,10,13,19H,4-5,7H2,1H3;2-3,6,9,11H,4-5,7-8H2,1H3.

What are the key properties of 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol?

2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol has a molecular weight of 539.51 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol is sourced from PubChem (CID 165106562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).