[3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide

C27H21N6O3- — CID 176857983

About [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide

[3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide (PubChem CID 176857983) has the molecular formula C27H21N6O3- and a molecular weight of 477.50 g/mol. Its IUPAC name is [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide.

Molecular Properties

• Compound Name: [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide
• PubChem CID: 176857983
• Molecular Formula: C27H21N6O3-
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.17
• IUPAC Name: [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide
• SMILES: C#CCOc1ccccc1C(=O)Nc1ccc(-c2cc(NC(=O)c3cccc(N=[N-])c3)n(C)n2)cc1
• InChI: InChI=1S/C27H21N6O3/c1-3-15-36-24-10-5-4-9-22(24)27(35)29-20-13-11-18(12-14-20)23-17-25(33(2)32-23)30-26(34)19-7-6-8-21(16-19)31-28/h1,4-14,16-17H,15H2,2H3,(H,29,35)(H,30,34)/q-1
• InChIKey: UNFFSHVSQNTJGG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide?

The IUPAC name of [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide (CID 176857983) is [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide.

What is the SMILES notation for [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide?

The canonical SMILES for [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide is C#CCOc1ccccc1C(=O)Nc1ccc(-c2cc(NC(=O)c3cccc(N=[N-])c3)n(C)n2)cc1.

What is the InChIKey of [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide?

The InChIKey is UNFFSHVSQNTJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N6O3/c1-3-15-36-24-10-5-4-9-22(24)27(35)29-20-13-11-18(12-14-20)23-17-25(33(2)32-23)30-26(34)19-7-6-8-21(16-19)31-28/h1,4-14,16-17H,15H2,2H3,(H,29,35)(H,30,34)/q-1.

What are the key properties of [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide?

[3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide has a molecular weight of 477.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-methyl-3-[4-[(2-prop-2-ynoxybenzoyl)amino]phenyl]pyrazol-5-yl]carbamoyl]phenyl]iminoazanide is sourced from PubChem (CID 176857983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).