5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid

C23H37N3O2S — CID 158410217

IUPAC5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid
SMILESCCCCCCCCCC(=O)S.Cc1ccccc1-c1c(N)[nH]n(C(C)C)c1=O
InChIInChI=1S/C13H17N3O.C10H20OS/c1-8(2)16-13(17)11(12(14)15-16)10-7-5-4-6-9(10)3;1-2-3-4-5-6-7-8-9-10(11)12/h4-8,15H,14H2,1-3H3;2-9H2,1H3,(H,11,12)
InChIKeyGZFFRYKUUBZUSG-UHFFFAOYSA-N
MW419.64 g/mol
LogP5.90
Rot. Bonds10

About 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid

5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid (PubChem CID 158410217) has the molecular formula C23H37N3O2S and a molecular weight of 419.64 g/mol. Its IUPAC name is 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid.

Molecular Properties

Compound Name5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid
PubChem CID158410217
Molecular FormulaC23H37N3O2S
Molecular Weight419.64 g/mol
Exact Mass419.26
IUPAC Name5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid
SMILESCCCCCCCCCC(=O)S.Cc1ccccc1-c1c(N)[nH]n(C(C)C)c1=O
InChIInChI=1S/C13H17N3O.C10H20OS/c1-8(2)16-13(17)11(12(14)15-16)10-7-5-4-6-9(10)3;1-2-3-4-5-6-7-8-9-10(11)12/h4-8,15H,14H2,1-3H3;2-9H2,1H3,(H,11,12)
InChIKeyGZFFRYKUUBZUSG-UHFFFAOYSA-N
XLogP5.90
TPSA80.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 66095469
methane;pentadecanethioic S-acid
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CID 174522332
cobalt;octanoic acid;1,2-xylene
CID 175075701
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
N-(1,3-dioxoisoindol-2-yl)octanamide
CID 11173742
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid?
The IUPAC name of 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid (CID 158410217) is 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid.
What is the SMILES notation for 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid?
The canonical SMILES for 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid is CCCCCCCCCC(=O)S.Cc1ccccc1-c1c(N)[nH]n(C(C)C)c1=O.
What is the InChIKey of 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid?
The InChIKey is GZFFRYKUUBZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C10H20OS/c1-8(2)16-13(17)11(12(14)15-16)10-7-5-4-6-9(10)3;1-2-3-4-5-6-7-8-9-10(11)12/h4-8,15H,14H2,1-3H3;2-9H2,1H3,(H,11,12).
What are the key properties of 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid?
5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid has a molecular weight of 419.64 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-methylphenyl)-2-propan-2-yl-1H-pyrazol-3-one;decanethioic S-acid is sourced from PubChem (CID 158410217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).