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

C21H21ClN2O4 — CID 8019405

IUPAC[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESC[C@@H](OC(=O)C1CCC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C21H21ClN2O4/c1-13(28-21(26)15-4-2-5-15)20(25)24-18(19-6-3-11-27-19)12-17(23-24)14-7-9-16(22)10-8-14/h3,6-11,13,15,18H,2,4-5,12H2,1H3/t13-,18+/m1/s1
InChIKeyVYNSVLBVHWHNDH-ACJLOTCBSA-N
MW400.86 g/mol
LogP4.34
Rot. Bonds5

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

[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate (PubChem CID 8019405) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate
PubChem CID8019405
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate
SMILESC[C@@H](OC(=O)C1CCC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C21H21ClN2O4/c1-13(28-21(26)15-4-2-5-15)20(25)24-18(19-6-3-11-27-19)12-17(23-24)14-7-9-16(22)10-8-14/h3,6-11,13,15,18H,2,4-5,12H2,1H3/t13-,18+/m1/s1
InChIKeyVYNSVLBVHWHNDH-ACJLOTCBSA-N
XLogP4.34
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate with MolForge

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Related Compounds

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
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7866754
(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40608643
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918753
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 31392124
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 31392126
(2S)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 31908924
(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-morpholin-4-ylanilino)propan-1-one
CID 40973945

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate?
The IUPAC name of [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate (CID 8019405) is [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate.
What is the SMILES notation for [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate?
The canonical SMILES for [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate is C[C@@H](OC(=O)C1CCC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.
What is the InChIKey of [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate?
The InChIKey is VYNSVLBVHWHNDH-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13(28-21(26)15-4-2-5-15)20(25)24-18(19-6-3-11-27-19)12-17(23-24)14-7-9-16(22)10-8-14/h3,6-11,13,15,18H,2,4-5,12H2,1H3/t13-,18+/m1/s1.
What are the key properties of [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate?
[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate is sourced from PubChem (CID 8019405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).