(5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate

C20H19N3O5 — CID 71462370

IUPAC(5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(CCCO[N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N3O5/c1-15-14-19(22(21-15)18-7-3-2-4-8-18)28-20(24)17-11-9-16(10-12-17)6-5-13-27-23(25)26/h2-4,7-12,14H,5-6,13H2,1H3
InChIKeyBETYTXRLCNUZFC-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.54
Rot. Bonds8

About (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate

(5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate (PubChem CID 71462370) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate
PubChem CID71462370
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(CCCO[N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H19N3O5/c1-15-14-19(22(21-15)18-7-3-2-4-8-18)28-20(24)17-11-9-16(10-12-17)6-5-13-27-23(25)26/h2-4,7-12,14H,5-6,13H2,1H3
InChIKeyBETYTXRLCNUZFC-UHFFFAOYSA-N
XLogP3.54
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.54
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'}

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Related Compounds

CID 9576412
CID 9576412
CID 107760
CID 107760
CID 6002001
CID 6002001
CID 101126861
CID 101126861
CID 2740672
CID 2740672
CID 1251498
CID 1251498
CID 2740670
CID 2740670
CID 1256813
CID 1256813
CID 1258375
CID 1258375
CID 15991386
CID 15991386
CID 54754354
CID 54754354
CID 71455194
CID 71455194

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate (CID 71462370) is (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate is Cc1cc(OC(=O)c2ccc(CCCO[N+](=O)[O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate?
The InChIKey is BETYTXRLCNUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-15-14-19(22(21-15)18-7-3-2-4-8-18)28-20(24)17-11-9-16(10-12-17)6-5-13-27-23(25)26/h2-4,7-12,14H,5-6,13H2,1H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate?
(5-methyl-2-phenylpyrazol-3-yl) 4-(3-nitrooxypropyl)benzoate has a molecular weight of 381.39 g/mol, XLogP of 3.54, 8 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) 4-(3-nitrooxypropyl)benzoate is sourced from PubChem (CID 71462370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).