3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide

C19H12Br3ClN6O3 — CID 145498305

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide (PubChem CID 145498305) has the molecular formula C19H12Br3ClN6O3 and a molecular weight of 647.51 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide
• PubChem CID: 145498305
• Molecular Formula: C19H12Br3ClN6O3
• Molecular Weight: 647.51 g/mol
• Exact Mass: 643.82
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide
• SMILES: C#CCONNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C19H12Br3ClN6O3/c1-2-6-32-28-26-18(30)11-7-10(20)8-12(21)16(11)25-19(31)14-9-15(22)27-29(14)17-13(23)4-3-5-24-17/h1,3-5,7-9,28H,6H2,(H,25,31)(H,26,30)
• InChIKey: VXMOLZVYMZNKPA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide (CID 145498305) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide is C#CCONNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide?

The InChIKey is VXMOLZVYMZNKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br3ClN6O3/c1-2-6-32-28-26-18(30)11-7-10(20)8-12(21)16(11)25-19(31)14-9-15(22)27-29(14)17-13(23)4-3-5-24-17/h1,3-5,7-9,28H,6H2,(H,25,31)(H,26,30).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 647.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dibromo-6-[(prop-2-ynoxyamino)carbamoyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 145498305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).