[1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C30H32ClN5O3 — CID 138623793

About [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 138623793) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• PubChem CID: 138623793
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• SMILES: COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(C)cc(Cl)c1)CC2
• InChI: InChI=1S/C30H32ClN5O3/c1-18-12-20(31)15-21(13-18)36-28-22(27(33-36)29(37)35-10-11-39-17-30(35,2)3)7-6-19-14-26(38-5)24(16-23(19)28)25-8-9-34(4)32-25/h8-9,12-16H,6-7,10-11,17H2,1-5H3
• InChIKey: WAOCWBAJQGQGNO-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The IUPAC name of [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 138623793) is [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

What is the SMILES notation for [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The canonical SMILES for [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(C)cc(Cl)c1)CC2.

What is the InChIKey of [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The InChIKey is WAOCWBAJQGQGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-18-12-20(31)15-21(13-18)36-28-22(27(33-36)29(37)35-10-11-39-17-30(35,2)3)7-6-19-14-26(38-5)24(16-23(19)28)25-8-9-34(4)32-25/h8-9,12-16H,6-7,10-11,17H2,1-5H3.

What are the key properties of [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

[1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 546.07 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-5-methylphenyl)-7-methoxy-8-(1-methylpyrazol-3-yl)-4,5-dihydrobenzo[g]indazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 138623793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).