1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone

C21H24N3O2+ — CID 6975212

IUPAC1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
SMILESO=C(C[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O2/c25-21(16-23-11-13-26-14-12-23)24-20(18-9-5-2-6-10-18)15-19(22-24)17-7-3-1-4-8-17/h1-10,20H,11-16H2/p+1/t20-/m0/s1
InChIKeyBRGRCFIEKXABRT-FQEVSTJZSA-O
MW350.44 g/mol
LogP1.28
Rot. Bonds4

About 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone

1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone (PubChem CID 6975212) has the molecular formula C21H24N3O2+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
PubChem CID6975212
Molecular FormulaC21H24N3O2+
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone
SMILESO=C(C[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H23N3O2/c25-21(16-23-11-13-26-14-12-23)24-20(18-9-5-2-6-10-18)15-19(22-24)17-7-3-1-4-8-17/h1-10,20H,11-16H2/p+1/t20-/m0/s1
InChIKeyBRGRCFIEKXABRT-FQEVSTJZSA-O
XLogP1.28
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ium-4-ylpropan-1-one
CID 6958782
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
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-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
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-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
(2-chlorophenyl)-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7454978
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone?
The IUPAC name of 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone (CID 6975212) is 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone.
What is the SMILES notation for 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone?
The canonical SMILES for 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone is O=C(C[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone?
The InChIKey is BRGRCFIEKXABRT-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H23N3O2/c25-21(16-23-11-13-26-14-12-23)24-20(18-9-5-2-6-10-18)15-19(22-24)17-7-3-1-4-8-17/h1-10,20H,11-16H2/p+1/t20-/m0/s1.
What are the key properties of 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone?
1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone has a molecular weight of 350.44 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ium-4-ylethanone is sourced from PubChem (CID 6975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).