1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

C18H12N4O4S — CID 55666372

IUPAC1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H12N4O4S/c23-18(26-11-17-19-14-6-1-2-7-16(14)27-17)15-8-9-21(20-15)12-4-3-5-13(10-12)22(24)25/h1-10H,11H2
InChIKeyRZQCQCUBWBQMED-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.75
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55666372) has the molecular formula C18H12N4O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55666372
Molecular FormulaC18H12N4O4S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H12N4O4S/c23-18(26-11-17-19-14-6-1-2-7-16(14)27-17)15-8-9-21(20-15)12-4-3-5-13(10-12)22(24)25/h1-10H,11H2
InChIKeyRZQCQCUBWBQMED-UHFFFAOYSA-N
XLogP3.75
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55667193
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55703911
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
1,3-benzothiazol-2-ylmethyl anthracene-9-carboxylate
CID 2438256
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
CID 78902101
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (CID 55666372) is 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is O=C(OCc1nc2ccccc2s1)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is RZQCQCUBWBQMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S/c23-18(26-11-17-19-14-6-1-2-7-16(14)27-17)15-8-9-21(20-15)12-4-3-5-13(10-12)22(24)25/h1-10H,11H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 380.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55666372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).