1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one

C20H24N3O3+ — CID 6958782

IUPAC1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
SMILESO=C(CC[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccco1
InChIInChI=1S/C20H23N3O3/c24-20(8-9-22-10-13-25-14-11-22)23-18(19-7-4-12-26-19)15-17(21-23)16-5-2-1-3-6-16/h1-7,12,18H,8-11,13-15H2/p+1/t18-/m0/s1
InChIKeyWKBYSIRTUDXGNZ-SFHVURJKSA-O
MW354.43 g/mol
LogP1.26
Rot. Bonds5

About 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one

1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one (PubChem CID 6958782) has the molecular formula C20H24N3O3+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
PubChem CID6958782
Molecular FormulaC20H24N3O3+
Molecular Weight354.43 g/mol
Exact Mass354.18
IUPAC Name1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
SMILESO=C(CC[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccco1
InChIInChI=1S/C20H23N3O3/c24-20(8-9-22-10-13-25-14-11-22)23-18(19-7-4-12-26-19)15-17(21-23)16-5-2-1-3-6-16/h1-7,12,18H,8-11,13-15H2/p+1/t18-/m0/s1
InChIKeyWKBYSIRTUDXGNZ-SFHVURJKSA-O
XLogP1.26
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
CID 7165209
1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
CID 6975212
1-[(3S)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
CID 8903888
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 8894481
N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one (CID 6958782) is 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one is O=C(CC[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccco1.
What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
The InChIKey is WKBYSIRTUDXGNZ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H23N3O3/c24-20(8-9-22-10-13-25-14-11-22)23-18(19-7-4-12-26-19)15-17(21-23)16-5-2-1-3-6-16/h1-7,12,18H,8-11,13-15H2/p+1/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one?
1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one has a molecular weight of 354.43 g/mol, XLogP of 1.26, 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-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one is sourced from PubChem (CID 6958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).