1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione

C18H21N3O5 — CID 11451215

IUPAC1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione
SMILESCCCc1nn(C)c(C(=O)CC(=O)c2c(C)cc(C)cc2O)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-5-6-12-17(21(25)26)18(20(4)19-12)15(24)9-14(23)16-11(3)7-10(2)8-13(16)22/h7-8,22H,5-6,9H2,1-4H3
InChIKeyNDQSCRCFPWPUGQ-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.06
Rot. Bonds7

About 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione

1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione (PubChem CID 11451215) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione
PubChem CID11451215
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione
SMILESCCCc1nn(C)c(C(=O)CC(=O)c2c(C)cc(C)cc2O)c1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O5/c1-5-6-12-17(21(25)26)18(20(4)19-12)15(24)9-14(23)16-11(3)7-10(2)8-13(16)22/h7-8,22H,5-6,9H2,1-4H3
InChIKeyNDQSCRCFPWPUGQ-UHFFFAOYSA-N
XLogP3.06
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione (CID 11451215) is 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione is CCCc1nn(C)c(C(=O)CC(=O)c2c(C)cc(C)cc2O)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione?
The InChIKey is NDQSCRCFPWPUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-5-6-12-17(21(25)26)18(20(4)19-12)15(24)9-14(23)16-11(3)7-10(2)8-13(16)22/h7-8,22H,5-6,9H2,1-4H3.
What are the key properties of 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione?
1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione has a molecular weight of 359.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,6-dimethylphenyl)-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 11451215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).