1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone

C23H22N6O3S — CID 25434981

IUPAC1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1C1CCCC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1
InChIInChI=1S/C23H22N6O3S/c30-22(14-33-23-24-26-27-28(23)16-7-2-3-8-16)29-18(20-10-5-11-31-20)13-17(25-29)21-12-15-6-1-4-9-19(15)32-21/h1,4-6,9-12,16,18H,2-3,7-8,13-14H2/t18-/m1/s1
InChIKeyHRPAGKJFNZEQFL-GOSISDBHSA-N
MW462.54 g/mol
LogP4.60
Rot. Bonds6

About 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone

1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone (PubChem CID 25434981) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
PubChem CID25434981
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1C1CCCC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1
InChIInChI=1S/C23H22N6O3S/c30-22(14-33-23-24-26-27-28(23)16-7-2-3-8-16)29-18(20-10-5-11-31-20)13-17(25-29)21-12-15-6-1-4-9-19(15)32-21/h1,4-6,9-12,16,18H,2-3,7-8,13-14H2/t18-/m1/s1
InChIKeyHRPAGKJFNZEQFL-GOSISDBHSA-N
XLogP4.60
TPSA102.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 46677047
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 43040940
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 9268026
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24587239
1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 7128485
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
3-[2-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 40862569
3-[2-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 40862572
3-[2-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 55323327
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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone (CID 25434981) is 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1C1CCCC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1.
What is the InChIKey of 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone?
The InChIKey is HRPAGKJFNZEQFL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N6O3S/c30-22(14-33-23-24-26-27-28(23)16-7-2-3-8-16)29-18(20-10-5-11-31-20)13-17(25-29)21-12-15-6-1-4-9-19(15)32-21/h1,4-6,9-12,16,18H,2-3,7-8,13-14H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone?
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone has a molecular weight of 462.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 25434981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).