1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone

C21H26N3O3+ — CID 8894481

IUPAC1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
SMILESCOc1ccc(C2=NN(C(=O)C[NH+]3CCCCC3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-26-17-9-7-16(8-10-17)18-14-19(20-6-5-13-27-20)24(22-18)21(25)15-23-11-3-2-4-12-23/h5-10,13,19H,2-4,11-12,14-15H2,1H3/p+1/t19-/m0/s1
InChIKeySDZFPVYIRJGQGK-IBGZPJMESA-O
MW368.46 g/mol
LogP2.03
Rot. Bonds5

About 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone (PubChem CID 8894481) has the molecular formula C21H26N3O3+ and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
PubChem CID8894481
Molecular FormulaC21H26N3O3+
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
SMILESCOc1ccc(C2=NN(C(=O)C[NH+]3CCCCC3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C21H25N3O3/c1-26-17-9-7-16(8-10-17)18-14-19(20-6-5-13-27-20)24(22-18)21(25)15-23-11-3-2-4-12-23/h5-10,13,19H,2-4,11-12,14-15H2,1H3/p+1/t19-/m0/s1
InChIKeySDZFPVYIRJGQGK-IBGZPJMESA-O
XLogP2.03
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
CID 8896353
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
(3S)-1-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9304921
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623
1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 8896354
2-(tert-butylamino)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 39894420
[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020191
1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 166181130
2-(4-fluorophenyl)sulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7553921
2-(4-acetylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7763879
2-fluoro-N-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83273963

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone?
The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone (CID 8894481) is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone.
What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone?
The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone is COc1ccc(C2=NN(C(=O)C[NH+]3CCCCC3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone?
The InChIKey is SDZFPVYIRJGQGK-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25N3O3/c1-26-17-9-7-16(8-10-17)18-14-19(20-6-5-13-27-20)24(22-18)21(25)15-23-11-3-2-4-12-23/h5-10,13,19H,2-4,11-12,14-15H2,1H3/p+1/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone?
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone has a molecular weight of 368.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone is sourced from PubChem (CID 8894481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).