1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

C17H13ClN2O3 — CID 7128485

IUPAC1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1
InChIInChI=1S/C17H13ClN2O3/c18-10-17(21)20-13(15-6-3-7-22-15)9-12(19-20)16-8-11-4-1-2-5-14(11)23-16/h1-8,13H,9-10H2/t13-/m0/s1
InChIKeyXWRHQDCSYNDPNC-ZDUSSCGKSA-N
MW328.76 g/mol
LogP3.94
Rot. Bonds3

About 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone

1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone (PubChem CID 7128485) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
PubChem CID7128485
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1
InChIInChI=1S/C17H13ClN2O3/c18-10-17(21)20-13(15-6-3-7-22-15)9-12(19-20)16-8-11-4-1-2-5-14(11)23-16/h1-8,13H,9-10H2/t13-/m0/s1
InChIKeyXWRHQDCSYNDPNC-ZDUSSCGKSA-N
XLogP3.94
TPSA58.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
CID 8903888
ethyl 2-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylacetate
CID 42987347
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylpyrrolidin-1-yl)ethanone
CID 86877725
7-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56521219
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41137030
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55469504
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 9268026
2-[4-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 45353425
(3S)-1-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxamide
CID 9268030
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-indolo[3,2-b]quinoxalin-6-ylethanone
CID 45271936
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55472707
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 43040940

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The IUPAC name of 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone (CID 7128485) is 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone is O=C(CCl)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1.
What is the InChIKey of 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
The InChIKey is XWRHQDCSYNDPNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c18-10-17(21)20-13(15-6-3-7-22-15)9-12(19-20)16-8-11-4-1-2-5-14(11)23-16/h1-8,13H,9-10H2/t13-/m0/s1.
What are the key properties of 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone?
1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone has a molecular weight of 328.76 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone is sourced from PubChem (CID 7128485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).