4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid

C23H34N4O4S — CID 87489474

IUPAC4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCN(C)c1ccccc1.Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C11H13N3O.C9H13N.C3H8O3S/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;1-3-10(2)9-7-5-4-6-8-9;1-2-3-7(4,5)6/h3-7H,12H2,1-2H3;4-8H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYZQIREDKPZAMQC-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.49
Rot. Bonds5

About 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid

4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid (PubChem CID 87489474) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid
PubChem CID87489474
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCN(C)c1ccccc1.Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C11H13N3O.C9H13N.C3H8O3S/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;1-3-10(2)9-7-5-4-6-8-9;1-2-3-7(4,5)6/h3-7H,12H2,1-2H3;4-8H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyYZQIREDKPZAMQC-UHFFFAOYSA-N
XLogP3.49
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2,3-dimethyl-5-oxopyrazol-1-yl)benzenesulfonic acid
CID 25073338
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
4-amino-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 118332419
4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one
CID 19908753
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-phenylthiourea
CID 23742225
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]acetate
CID 9172927
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-4-methylbenzenesulfonamide
CID 23931661
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
CID 4962939
4-amino-5-(2-hydroxypropyl)-1-methyl-2-phenylpyrazol-3-one
CID 118337592

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid?
The IUPAC name of 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid (CID 87489474) is 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid.
What is the SMILES notation for 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid?
The canonical SMILES for 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid is CCCS(=O)(=O)O.CCN(C)c1ccccc1.Cc1c(N)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid?
The InChIKey is YZQIREDKPZAMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C9H13N.C3H8O3S/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9;1-3-10(2)9-7-5-4-6-8-9;1-2-3-7(4,5)6/h3-7H,12H2,1-2H3;4-8H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid?
4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid has a molecular weight of 462.62 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,5-dimethyl-2-phenylpyrazol-3-one;N-ethyl-N-methylaniline;propane-1-sulfonic acid is sourced from PubChem (CID 87489474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).