5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile

C₅₀H₄₂Cl₂N₁₀O₄ — CID 160706666

About 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile

5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile (PubChem CID 160706666) has the molecular formula C₅₀H₄₂Cl₂N₁₀O₄ and a molecular weight of 917.86 g/mol. Its IUPAC name is 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile
• PubChem CID: 160706666
• Molecular Formula: C₅₀H₄₂Cl₂N₁₀O₄
• Molecular Weight: 917.86 g/mol
• Exact Mass: 916.28
• IUPAC Name: 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile
• SMILES: Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN)c2C#N)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN3C(=O)c4ccccc4C3=O)c2C#N)cc1
• InChI: InChI=1S/C29H22ClN5O3.C21H20ClN5O/c1-18-7-9-19(10-8-18)26(36)25-24(17-31)27(35(33-25)21-13-11-20(30)12-14-21)32-15-4-16-34-28(37)22-5-2-3-6-23(22)29(34)38;1-14-3-5-15(6-4-14)20(28)19-18(13-24)21(25-12-2-11-23)27(26-19)17-9-7-16(22)8-10-17/h2-3,5-14,32H,4,15-16H2,1H3;3-10,25H,2,11-12,23H2,1H3
• InChIKey: RRHWLYGTXJKMKQ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 204.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile (CID 160706666) is 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile is Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN)c2C#N)cc1.Cc1ccc(C(=O)c2nn(-c3ccc(Cl)cc3)c(NCCCN3C(=O)c4ccccc4C3=O)c2C#N)cc1.

What is the InChIKey of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?

The InChIKey is RRHWLYGTXJKMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O3.C21H20ClN5O/c1-18-7-9-19(10-8-18)26(36)25-24(17-31)27(35(33-25)21-13-11-20(30)12-14-21)32-15-4-16-34-28(37)22-5-2-3-6-23(22)29(34)38;1-14-3-5-15(6-4-14)20(28)19-18(13-24)21(25-12-2-11-23)27(26-19)17-9-7-16(22)8-10-17/h2-3,5-14,32H,4,15-16H2,1H3;3-10,25H,2,11-12,23H2,1H3.

What are the key properties of 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile?

5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile has a molecular weight of 917.86 g/mol, XLogP of 8.73, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminopropylamino)-1-(4-chlorophenyl)-3-(4-methylbenzoyl)pyrazole-4-carbonitrile;1-(4-chlorophenyl)-5-[3-(1,3-dioxoisoindol-2-yl)propylamino]-3-(4-methylbenzoyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 160706666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160706666 — identifiers, structure, computed properties (public domain)

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