(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile

C21H12BrN5O2S — CID 18807285

About (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile (PubChem CID 18807285) has the molecular formula C21H12BrN5O2S and a molecular weight of 478.33 g/mol. Its IUPAC name is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 18807285
• Molecular Formula: C21H12BrN5O2S
• Molecular Weight: 478.33 g/mol
• Exact Mass: 476.99
• IUPAC Name: (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
• SMILES: N#C/C(=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C21H12BrN5O2S/c22-17-6-4-13(5-7-17)19-12-30-21(25-19)15(10-23)8-16-11-24-26-20(16)14-2-1-3-18(9-14)27(28)29/h1-9,11-12H,(H,24,26)/b15-8-
• InChIKey: BTBQEPJHRREBSB-NVNXTCNLSA-N
• XLogP: 5.94
• TPSA: 108.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.33
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile (CID 18807285) is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile is N#C/C(=C/c1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?

The InChIKey is BTBQEPJHRREBSB-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H12BrN5O2S/c22-17-6-4-13(5-7-17)19-12-30-21(25-19)15(10-23)8-16-11-24-26-20(16)14-2-1-3-18(9-14)27(28)29/h1-9,11-12H,(H,24,26)/b15-8-.

What are the key properties of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 478.33 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 18807285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).