(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

C23H20ClN3O4 — CID 31392124

IUPAC(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C23H20ClN3O4/c1-14(25-17-8-9-21-22(11-17)31-13-30-21)23(28)27-19(20-3-2-10-29-20)12-18(26-27)15-4-6-16(24)7-5-15/h2-11,14,19,25H,12-13H2,1H3/t14-,19+/m1/s1
InChIKeyIDTRETYEYJRGPY-KUHUBIRLSA-N
MW437.88 g/mol
LogP4.84
Rot. Bonds5

About (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 31392124) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID31392124
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C23H20ClN3O4/c1-14(25-17-8-9-21-22(11-17)31-13-30-21)23(28)27-19(20-3-2-10-29-20)12-18(26-27)15-4-6-16(24)7-5-15/h2-11,14,19,25H,12-13H2,1H3/t14-,19+/m1/s1
InChIKeyIDTRETYEYJRGPY-KUHUBIRLSA-N
XLogP4.84
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(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
(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
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
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
[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
[(2R)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019405
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
(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-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
(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
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7777998

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of (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) is (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is IDTRETYEYJRGPY-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-14(25-17-8-9-21-22(11-17)31-13-30-21)23(28)27-19(20-3-2-10-29-20)12-18(26-27)15-4-6-16(24)7-5-15/h2-11,14,19,25H,12-13H2,1H3/t14-,19+/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 437.88 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-ylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 31392124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).