(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one

C23H27N3O3 — CID 137105771

IUPAC(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESCCCCN(C)C[C@@H]1C(=O)N(C(=O)Cc2ccccc2)N=C1c1ccccc1O
InChIInChI=1S/C23H27N3O3/c1-3-4-14-25(2)16-19-22(18-12-8-9-13-20(18)27)24-26(23(19)29)21(28)15-17-10-6-5-7-11-17/h5-13,19,27H,3-4,14-16H2,1-2H3/t19-/m0/s1
InChIKeyCLOCSWZRSAWNHK-IBGZPJMESA-N
MW393.49 g/mol
LogP3.06
Rot. Bonds8

About (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one

(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one (PubChem CID 137105771) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one
PubChem CID137105771
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one
SMILESCCCCN(C)C[C@@H]1C(=O)N(C(=O)Cc2ccccc2)N=C1c1ccccc1O
InChIInChI=1S/C23H27N3O3/c1-3-4-14-25(2)16-19-22(18-12-8-9-13-20(18)27)24-26(23(19)29)21(28)15-17-10-6-5-7-11-17/h5-13,19,27H,3-4,14-16H2,1-2H3/t19-/m0/s1
InChIKeyCLOCSWZRSAWNHK-IBGZPJMESA-N
XLogP3.06
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 3157878
3-(2-Hydroxy-phenyl)-1-(5-hydroxy-3-propyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-propan-1-one
CID 3157880
1-[3-(2-Hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one
CID 127030072
Succinimide, N-(o-hydroxybenzylideneimino)-2-phenyl-
CID 135770217
2-(1-acetyl-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 135406645
1-[(3S)-3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136126598
1-[3,5-Bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136400212
(5S,5aS,8aS,8bS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g]indazole-6,8-dione
CID 137298643
3-butyl-1-[3-(2-hydroxyphenyl)propanoyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2959983
1-[3-(2-hydroxyphenyl)propanoyl]-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2988825
1-[5-Hydroxy-3-(propan-2-YL)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-YL]-3-(2-hydroxyphenyl)propan-1-one
CID 3157882
(4Z)-4-[(2-hydroxyphenyl)methylene]-5-methyl-2-(2-phenylacetyl)pyrazol-3-one
CID 135499339

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one (CID 137105771) is (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one is CCCCN(C)C[C@@H]1C(=O)N(C(=O)Cc2ccccc2)N=C1c1ccccc1O.
What is the InChIKey of (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one?
The InChIKey is CLOCSWZRSAWNHK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-4-14-25(2)16-19-22(18-12-8-9-13-20(18)27)24-26(23(19)29)21(28)15-17-10-6-5-7-11-17/h5-13,19,27H,3-4,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one?
(4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[butyl(methyl)amino]methyl]-5-(2-hydroxyphenyl)-2-(2-phenylacetyl)-4H-pyrazol-3-one is sourced from PubChem (CID 137105771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).