(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate

C18H23N3O5 — CID 56951056

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate
SMILESCc1cc(OC(=O)C(C)(C)CCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O5/c1-14-13-16(20(19-14)15-9-5-4-6-10-15)26-17(22)18(2,3)11-7-8-12-25-21(23)24/h4-6,9-10,13H,7-8,11-12H2,1-3H3
InChIKeyYKWUTGKXAYYDKK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.49
Rot. Bonds9

About (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate

(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate (PubChem CID 56951056) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate
PubChem CID56951056
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate
SMILESCc1cc(OC(=O)C(C)(C)CCCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C18H23N3O5/c1-14-13-16(20(19-14)15-9-5-4-6-10-15)26-17(22)18(2,3)11-7-8-12-25-21(23)24/h4-6,9-10,13H,7-8,11-12H2,1-3H3
InChIKeyYKWUTGKXAYYDKK-UHFFFAOYSA-N
XLogP3.49
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Ethyl-3,4-dimethyl-1-phenylpyrano[2,3-c]pyrazol-6-one
CID 700657
(5-Methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-5,6-dinitrooxyhexanoate
CID 71453483
Ethyl (3,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyrano[2,3-c]pyrazol-5-yl)acetate
CID 674767
[2-(3-Methylphenyl)-5-phenyl-pyrazol-3-yl] decanoate
CID 11966068
(5-Methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate
CID 56951057
(5-Methyl-2-phenylpyrazol-3-yl) 5,6-dinitrooxyhexanoate
CID 71449837
(5-Methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate
CID 71451649
(5-Methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-3-nitrooxypropanoate
CID 71453482
(5-Methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexanoate
CID 71462369
(5-Methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate
CID 71462370
3-Methyl-1-phenyl-1h-pyrazol-5-yl acetate
CID 21861913
3-Methyl-1-phenyl-1h-pyrazol-5-yl propionate
CID 135170443

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate (CID 56951056) is (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate is Cc1cc(OC(=O)C(C)(C)CCCCO[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate?
The InChIKey is YKWUTGKXAYYDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-14-13-16(20(19-14)15-9-5-4-6-10-15)26-17(22)18(2,3)11-7-8-12-25-21(23)24/h4-6,9-10,13H,7-8,11-12H2,1-3H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate?
(5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate has a molecular weight of 361.40 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) 2,2-dimethyl-6-nitrooxyhexanoate is sourced from PubChem (CID 56951056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).