3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide

C28H23FN4O5 — CID 154054446

About 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide

3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154054446) has the molecular formula C28H23FN4O5 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154054446
• Molecular Formula: C28H23FN4O5
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.17
• IUPAC Name: 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccccc3F)n2)c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H23FN4O5/c29-21-4-2-1-3-18(21)14-30-28(36)33-23(16-5-6-16)13-22(32-33)20-12-19(8-9-24(20)34)31-27(35)17-7-10-25-26(11-17)38-15-37-25/h1-4,7-13,16,34H,5-6,14-15H2,(H,30,36)(H,31,35)
• InChIKey: UUPYFOSKZIFSKJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 154054446) is 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccccc3F)n2)c1)c1ccc2c(c1)OCO2.

What is the InChIKey of 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is UUPYFOSKZIFSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O5/c29-21-4-2-1-3-18(21)14-30-28(36)33-23(16-5-6-16)13-22(32-33)20-12-19(8-9-24(20)34)31-27(35)17-7-10-25-26(11-17)38-15-37-25/h1-4,7-13,16,34H,5-6,14-15H2,(H,30,36)(H,31,35).

What are the key properties of 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide?

3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154054446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).