(1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H17BrN4O2S — CID 100625733

About (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 100625733) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 100625733
• Molecular Formula: C19H17BrN4O2S
• Molecular Weight: 445.34 g/mol
• Exact Mass: 444.03
• IUPAC Name: (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C19H17BrN4O2S/c20-17-5-4-16(27-17)13-7-14(22-21-13)19(26)23-8-11-6-12(10-23)15-2-1-3-18(25)24(15)9-11/h1-5,7,11-12H,6,8-10H2,(H,21,22)/t11-,12+/m1/s1
• InChIKey: ZIWPNTSPVDDRIP-NEPJUHHUSA-N
• XLogP: 3.32
• TPSA: 70.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.34
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 100625733) is (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cc(-c2ccc(Br)s2)[nH]n1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZIWPNTSPVDDRIP-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c20-17-5-4-16(27-17)13-7-14(22-21-13)19(26)23-8-11-6-12(10-23)15-2-1-3-18(25)24(15)9-11/h1-5,7,11-12H,6,8-10H2,(H,21,22)/t11-,12+/m1/s1.

What are the key properties of (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 445.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[5-(5-bromothiophen-2-yl)-1H-pyrazole-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 100625733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).