methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C18H21N3O4 — CID 124791672

About methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124791672) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 124791672
• Molecular Formula: C18H21N3O4
• Molecular Weight: 343.38 g/mol
• Exact Mass: 343.15
• IUPAC Name: methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(Cn2cccn2)o1
• InChI: InChI=1S/C18H21N3O4/c1-24-18(23)15-11-3-4-12(9-11)16(15)20-17(22)14-6-5-13(25-14)10-21-8-2-7-19-21/h2,5-8,11-12,15-16H,3-4,9-10H2,1H3,(H,20,22)/t11-,12-,15-,16+/m0/s1
• InChIKey: PZSRFTCCHLVPKL-GVAFMPQTSA-N
• XLogP: 1.84
• TPSA: 86.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.38
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124791672) is methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1ccc(Cn2cccn2)o1.

What is the InChIKey of methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is PZSRFTCCHLVPKL-GVAFMPQTSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-24-18(23)15-11-3-4-12(9-11)16(15)20-17(22)14-6-5-13(25-14)10-21-8-2-7-19-21/h2,5-8,11-12,15-16H,3-4,9-10H2,1H3,(H,20,22)/t11-,12-,15-,16+/m0/s1.

What are the key properties of methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?

methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124791672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).