(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

C18H15N3O5 — CID 55667193

IUPAC(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCOc1cccc(COC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H15N3O5/c1-25-16-7-2-4-13(10-16)12-26-18(22)17-8-9-20(19-17)14-5-3-6-15(11-14)21(23)24/h2-11H,12H2,1H3
InChIKeyHESBCFFUOBJVIV-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.15
Rot. Bonds6

About (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate

(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55667193) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55667193
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
SMILESCOc1cccc(COC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H15N3O5/c1-25-16-7-2-4-13(10-16)12-26-18(22)17-8-9-20(19-17)14-5-3-6-15(11-14)21(23)24/h2-11H,12H2,1H3
InChIKeyHESBCFFUOBJVIV-UHFFFAOYSA-N
XLogP3.15
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-methoxyphenyl)methyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546133
1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666372
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55703911
(3-methyl-4-nitrophenyl) 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55668873
N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 49336590
(2,4-dimethoxyphenyl)-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]methanone
CID 55905608
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
benzyl 1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 60546555
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
CID 78902101
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate (CID 55667193) is (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is COc1cccc(COC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is HESBCFFUOBJVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-25-16-7-2-4-13(10-16)12-26-18(22)17-8-9-20(19-17)14-5-3-6-15(11-14)21(23)24/h2-11H,12H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate?
(3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 1-(3-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55667193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).