3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone

C103H84ClN17O6 — CID 157493770

About 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone

3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone (PubChem CID 157493770) has the molecular formula C103H84ClN17O6 and a molecular weight of 1691.37 g/mol. Its IUPAC name is 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone.

Molecular Properties

• Compound Name: 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone
• PubChem CID: 157493770
• Molecular Formula: C103H84ClN17O6
• Molecular Weight: 1691.37 g/mol
• Exact Mass: 1689.65
• IUPAC Name: 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone
• SMILES: COc1ccc(C2=NN(C(=O)c3cccc(C#N)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.COc1ccc(C2=NN(C(=O)c3cccc(C4=NN=NC4)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.COc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.N#Cc1cccc(C(=O)Cl)c1
• InChI: InChI=1S/C35H29N7O2.C34H27N5O2.C26H24N4O.C8H4ClNO/c1-23-11-13-25(14-12-23)34-30(22-41(39-34)28-9-4-3-5-10-28)33-20-31(24-15-17-29(44-2)18-16-24)38-42(33)35(43)27-8-6-7-26(19-27)32-21-36-40-37-32;1-23-11-13-26(14-12-23)33-30(22-38(37-33)28-9-4-3-5-10-28)32-20-31(25-15-17-29(41-2)18-16-25)36-39(32)34(40)27-8-6-7-24(19-27)21-35;1-18-8-10-20(11-9-18)26-23(17-30(29-26)21-6-4-3-5-7-21)25-16-24(27-28-25)19-12-14-22(31-2)15-13-19;9-8(11)7-3-1-2-6(4-7)5-10/h3-19,22,33H,20-21H2,1-2H3;3-19,22,32H,20H2,1-2H3;3-15,17,25,28H,16H2,1-2H3;1-4H
• InChIKey: BXOSLDMPWTWBGG-UHFFFAOYSA-N
• XLogP: 20.97
• TPSA: 272.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.37
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone?

The IUPAC name of 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone (CID 157493770) is 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone.

What is the SMILES notation for 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone?

The canonical SMILES for 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone is COc1ccc(C2=NN(C(=O)c3cccc(C#N)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.COc1ccc(C2=NN(C(=O)c3cccc(C4=NN=NC4)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.COc1ccc(C2=NNC(c3cn(-c4ccccc4)nc3-c3ccc(C)cc3)C2)cc1.N#Cc1cccc(C(=O)Cl)c1.

What is the InChIKey of 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone?

The InChIKey is BXOSLDMPWTWBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O2.C34H27N5O2.C26H24N4O.C8H4ClNO/c1-23-11-13-25(14-12-23)34-30(22-41(39-34)28-9-4-3-5-10-28)33-20-31(24-15-17-29(44-2)18-16-24)38-42(33)35(43)27-8-6-7-26(19-27)32-21-36-40-37-32;1-23-11-13-26(14-12-23)33-30(22-38(37-33)28-9-4-3-5-10-28)32-20-31(25-15-17-29(41-2)18-16-25)36-39(32)34(40)27-8-6-7-24(19-27)21-35;1-18-8-10-20(11-9-18)26-23(17-30(29-26)21-6-4-3-5-7-21)25-16-24(27-28-25)19-12-14-22(31-2)15-13-19;9-8(11)7-3-1-2-6(4-7)5-10/h3-19,22,33H,20-21H2,1-2H3;3-19,22,32H,20H2,1-2H3;3-15,17,25,28H,16H2,1-2H3;1-4H.

What are the key properties of 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone?

3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone has a molecular weight of 1691.37 g/mol, XLogP of 20.97, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyanobenzoyl chloride;4-[3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1-phenylpyrazole;3-[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzonitrile;[5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-[3-(4H-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 157493770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).