tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate

C15H17N3O5 — CID 90178249

IUPACtert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H17N3O5/c1-15(2,3)23-14(19)17-9-10(8-16-17)12-6-5-11(18(20)21)7-13(12)22-4/h5-9H,1-4H3
InChIKeyHXBPDQNWCRQYFF-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate

tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate (PubChem CID 90178249) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
PubChem CID90178249
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Nametert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H17N3O5/c1-15(2,3)23-14(19)17-9-10(8-16-17)12-6-5-11(18(20)21)7-13(12)22-4/h5-9H,1-4H3
InChIKeyHXBPDQNWCRQYFF-UHFFFAOYSA-N
XLogP3.25
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.25
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

tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
CID 139474967
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate
CID 90178141
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
ethane;2-methoxy-4-nitrophenol
CID 91188946
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-carboxamide
CID 19281013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate (CID 90178249) is tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate is COc1cc([N+](=O)[O-])ccc1-c1cnn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate?
The InChIKey is HXBPDQNWCRQYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(2,3)23-14(19)17-9-10(8-16-17)12-6-5-11(18(20)21)7-13(12)22-4/h5-9H,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate?
tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 90178249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).