4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C₂₂H₂₂ClN₇O₃S — CID 155688622

About 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 155688622) has the molecular formula C₂₂H₂₂ClN₇O₃S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 155688622
• Molecular Formula: C₂₂H₂₂ClN₇O₃S
• Molecular Weight: 499.98 g/mol
• Exact Mass: 499.12
• IUPAC Name: 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(-c3cnn(-c4ccc(C=O)cc4Cl)c3)n2)CC1
• InChI: InChI=1S/C22H22ClN7O3S/c1-2-34(32,33)29-7-5-18(6-8-29)27-22-25-11-16(10-24)21(28-22)17-12-26-30(13-17)20-4-3-15(14-31)9-19(20)23/h3-4,9,11-14,18H,2,5-8H2,1H3,(H,25,27,28)
• InChIKey: CPDZCPAJGGOIGT-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.98
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 155688622) is 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is CCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(-c3cnn(-c4ccc(C=O)cc4Cl)c3)n2)CC1.

What is the InChIKey of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is CPDZCPAJGGOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3S/c1-2-34(32,33)29-7-5-18(6-8-29)27-22-25-11-16(10-24)21(28-22)17-12-26-30(13-17)20-4-3-15(14-31)9-19(20)23/h3-4,9,11-14,18H,2,5-8H2,1H3,(H,25,27,28).

What are the key properties of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?

4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 499.98 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155688622 — identifiers, structure, computed properties (public domain)

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