cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone

C25H27N7O2 — CID 167335152

About cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone

cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone (PubChem CID 167335152) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone
• PubChem CID: 167335152
• Molecular Formula: C25H27N7O2
• Molecular Weight: 457.54 g/mol
• Exact Mass: 457.22
• IUPAC Name: cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone
• SMILES: COc1c(Nc2cc(Cc3cc(C)n(C)n3)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1
• InChI: InChI=1S/C25H27N7O2/c1-15-10-18(29-32(15)3)11-17-12-22(20(13-26-17)23(33)16-8-9-16)28-21-7-5-6-19(24(21)34-4)25-27-14-31(2)30-25/h5-7,10,12-14,16H,8-9,11H2,1-4H3,(H,26,28)
• InChIKey: KIVILVKFWWLBQX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone?

The IUPAC name of cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone (CID 167335152) is cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone.

What is the SMILES notation for cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone?

The canonical SMILES for cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone is COc1c(Nc2cc(Cc3cc(C)n(C)n3)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1.

What is the InChIKey of cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone?

The InChIKey is KIVILVKFWWLBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-15-10-18(29-32(15)3)11-17-12-22(20(13-26-17)23(33)16-8-9-16)28-21-7-5-6-19(24(21)34-4)25-27-14-31(2)30-25/h5-7,10,12-14,16H,8-9,11H2,1-4H3,(H,26,28).

What are the key properties of cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone?

cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone has a molecular weight of 457.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[6-[(1,5-dimethylpyrazol-3-yl)methyl]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]methanone is sourced from PubChem (CID 167335152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).