[1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid

C23H24Cl2N6O3 — CID 67355969

About [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid

[1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 67355969) has the molecular formula C23H24Cl2N6O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid
• PubChem CID: 67355969
• Molecular Formula: C23H24Cl2N6O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.13
• IUPAC Name: [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid
• SMILES: Cc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2CCl)cnc1N1CCC(N(C)C(=O)O)C1
• InChI: InChI=1S/C23H24Cl2N6O3/c1-14-9-17(11-26-21(14)30-8-7-19(13-30)29(2)23(33)34)27-22(32)20-15(10-24)12-31(28-20)18-5-3-16(25)4-6-18/h3-6,9,11-12,19H,7-8,10,13H2,1-2H3,(H,27,32)(H,33,34)
• InChIKey: KDGCBWFTWXIDEW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid?

The IUPAC name of [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 67355969) is [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid?

The canonical SMILES for [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid is Cc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2CCl)cnc1N1CCC(N(C)C(=O)O)C1.

What is the InChIKey of [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid?

The InChIKey is KDGCBWFTWXIDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O3/c1-14-9-17(11-26-21(14)30-8-7-19(13-30)29(2)23(33)34)27-22(32)20-15(10-24)12-31(28-20)18-5-3-16(25)4-6-18/h3-6,9,11-12,19H,7-8,10,13H2,1-2H3,(H,27,32)(H,33,34).

What are the key properties of [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid?

[1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 503.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[[4-(chloromethyl)-1-(4-chlorophenyl)pyrazole-3-carbonyl]amino]-3-methyl-2-pyridinyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 67355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).