1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C27H30N4O4 — CID 55469504

IUPAC1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)CC1)N1CCCC1
InChIInChI=1S/C27H30N4O4/c32-26(18-29-13-9-19(10-14-29)27(33)30-11-3-4-12-30)31-22(24-8-5-15-34-24)17-21(28-31)25-16-20-6-1-2-7-23(20)35-25/h1-2,5-8,15-16,19,22H,3-4,9-14,17-18H2
InChIKeyJVMDNKSYUQIEFC-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.04
Rot. Bonds5

About 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55469504) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID55469504
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)CC1)N1CCCC1
InChIInChI=1S/C27H30N4O4/c32-26(18-29-13-9-19(10-14-29)27(33)30-11-3-4-12-30)31-22(24-8-5-15-34-24)17-21(28-31)25-16-20-6-1-2-7-23(20)35-25/h1-2,5-8,15-16,19,22H,3-4,9-14,17-18H2
InChIKeyJVMDNKSYUQIEFC-UHFFFAOYSA-N
XLogP4.04
TPSA82.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-chloroethanone
CID 7128485
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
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-[(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-indolo[3,2-b]quinoxalin-6-ylethanone
CID 45271936
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
CID 25434981
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-(1-cyclopropylimidazol-2-yl)sulfanylethanone
CID 43040940

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 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) is 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is O=C(C1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)CC2c2ccco2)CC1)N1CCCC1.
What is the InChIKey of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is JVMDNKSYUQIEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-26(18-29-13-9-19(10-14-29)27(33)30-11-3-4-12-30)31-22(24-8-5-15-34-24)17-21(28-31)25-16-20-6-1-2-7-23(20)35-25/h1-2,5-8,15-16,19,22H,3-4,9-14,17-18H2.
What are the key properties of 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 474.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55469504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).