(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C20H22N3O4- — CID 18558035

About (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18558035) has the molecular formula C20H22N3O4- and a molecular weight of 368.41 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 18558035
• Molecular Formula: C20H22N3O4-
• Molecular Weight: 368.41 g/mol
• Exact Mass: 368.16
• IUPAC Name: (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H23N3O4/c1-11-17(19(25)23(22(11)2)14-6-4-3-5-7-14)21-18(24)15-12-8-9-13(10-12)16(15)20(26)27/h3-7,12-13,15-16H,8-10H2,1-2H3,(H,21,24)(H,26,27)/p-1/t12-,13-,15+,16-/m0/s1
• InChIKey: URXLWLQJDLUYMP-UGQVUOCMSA-M
• XLogP: 0.84
• TPSA: 96.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.41
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 18558035) is (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is Cc1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is URXLWLQJDLUYMP-UGQVUOCMSA-M. The full InChI is InChI=1S/C20H23N3O4/c1-11-17(19(25)23(22(11)2)14-6-4-3-5-7-14)21-18(24)15-12-8-9-13(10-12)16(15)20(26)27/h3-7,12-13,15-16H,8-10H2,1-2H3,(H,21,24)(H,26,27)/p-1/t12-,13-,15+,16-/m0/s1.

What are the key properties of (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?

(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18558035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).