(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate

C18H15N3O5 — CID 8703381

IUPAC(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c1-25-16-11-20(14-5-3-2-4-6-14)19-17(16)18(22)26-12-13-7-9-15(10-8-13)21(23)24/h2-11H,12H2,1H3
InChIKeyVGBHLHWGVRJUEQ-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.15
Rot. Bonds6

About (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate

(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8703381) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8703381
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c1-25-16-11-20(14-5-3-2-4-6-14)19-17(16)18(22)26-12-13-7-9-15(10-8-13)21(23)24/h2-11H,12H2,1H3
InChIKeyVGBHLHWGVRJUEQ-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

ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
[4-(4-nitrophenoxy)phenyl]methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 126179663
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
(2-phenyl-1,3-thiazol-4-yl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523414
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[(1S,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95222959
(2-methylcyclopropyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 71885554
[(1R,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95040685
(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8644249

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8703381) is (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is VGBHLHWGVRJUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-25-16-11-20(14-5-3-2-4-6-14)19-17(16)18(22)26-12-13-7-9-15(10-8-13)21(23)24/h2-11H,12H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate?
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-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 (4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8703381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).