5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid

C26H30N4O3 — CID 145289724

About 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid

5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 145289724) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 145289724
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid
• SMILES: CN/C=C(\N)C1CC1c1c(C(=O)O)cnn1-c1cccc(-c2cccc(OC(C)(C)C)c2)c1
• InChI: InChI=1S/C26H30N4O3/c1-26(2,3)33-19-10-6-8-17(12-19)16-7-5-9-18(11-16)30-24(22(14-29-30)25(31)32)21-13-20(21)23(27)15-28-4/h5-12,14-15,20-21,28H,13,27H2,1-4H3,(H,31,32)/b23-15-
• InChIKey: MPFUNZMYORTJMR-HAHDFKILSA-N
• XLogP: 4.54
• TPSA: 102.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid (CID 145289724) is 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid is CN/C=C(\N)C1CC1c1c(C(=O)O)cnn1-c1cccc(-c2cccc(OC(C)(C)C)c2)c1.

What is the InChIKey of 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

The InChIKey is MPFUNZMYORTJMR-HAHDFKILSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2,3)33-19-10-6-8-17(12-19)16-7-5-9-18(11-16)30-24(22(14-29-30)25(31)32)21-13-20(21)23(27)15-28-4/h5-12,14-15,20-21,28H,13,27H2,1-4H3,(H,31,32)/b23-15-.

What are the key properties of 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid?

5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 145289724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).