cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C21H21ClN2O4 — CID 8020476

About cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020476) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
• PubChem CID: 8020476
• Molecular Formula: C21H21ClN2O4
• Molecular Weight: 400.86 g/mol
• Exact Mass: 400.12
• IUPAC Name: cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
• SMILES: C[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
• InChI: InChI=1S/C21H21ClN2O4/c1-12-10-16(12)21(26)28-13(2)20(25)24-18(19-4-3-9-27-19)11-17(23-24)14-5-7-15(22)8-6-14/h3-9,12-13,16,18H,10-11H2,1-2H3/t12-,13+,16+,18+/m1/s1
• InChIKey: SQBSFFYDRYVOPZ-IHHFWDAISA-N
• XLogP: 4.20
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.86
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?

The IUPAC name of cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 8020476) is cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?

The canonical SMILES for cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.

What is the InChIKey of cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?

The InChIKey is SQBSFFYDRYVOPZ-IHHFWDAISA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-12-10-16(12)21(26)28-13(2)20(25)24-18(19-4-3-9-27-19)11-17(23-24)14-5-7-15(22)8-6-14/h3-9,12-13,16,18H,10-11H2,1-2H3/t12-,13+,16+,18+/m1/s1.

What are the key properties of cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate?

cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[(2S)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).