[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate

C22H15ClF7IN10O3 — CID 87359811

About [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate

[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate (PubChem CID 87359811) has the molecular formula C22H15ClF7IN10O3 and a molecular weight of 762.77 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate.

Molecular Properties

• Compound Name: [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate
• PubChem CID: 87359811
• Molecular Formula: C22H15ClF7IN10O3
• Molecular Weight: 762.77 g/mol
• Exact Mass: 762.00
• IUPAC Name: [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate
• SMILES: Cc1cc(I)cc(C(=O)NN)c1NC(=O)Oc1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H15ClF7IN10O3/c1-9-5-10(31)6-12(17(42)35-32)15(9)34-19(43)44-14-7-11(37-41(14)16-13(23)3-2-4-33-16)8-40-38-18(36-39-40)20(24,25)21(26,27)22(28,29)30/h2-7H,8,32H2,1H3,(H,34,43)(H,35,42)
• InChIKey: VCNQGPLBEHCVKX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 167.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.77
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate?

The IUPAC name of [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate (CID 87359811) is [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate.

What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate?

The canonical SMILES for [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate is Cc1cc(I)cc(C(=O)NN)c1NC(=O)Oc1cc(Cn2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate?

The InChIKey is VCNQGPLBEHCVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF7IN10O3/c1-9-5-10(31)6-12(17(42)35-32)15(9)34-19(43)44-14-7-11(37-41(14)16-13(23)3-2-4-33-16)8-40-38-18(36-39-40)20(24,25)21(26,27)22(28,29)30/h2-7H,8,32H2,1H3,(H,34,43)(H,35,42).

What are the key properties of [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate?

[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate has a molecular weight of 762.77 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl] N-[2-(hydrazinecarbonyl)-4-iodo-6-methylphenyl]carbamate is sourced from PubChem (CID 87359811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).