N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide

C18H15N5O7 — CID 4576185

IUPACN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N5O7/c1-21-10-16(23(27)28)17(20-21)18(24)19-11-7-12(22(25)26)9-15(8-11)30-14-5-3-13(29-2)4-6-14/h3-10H,1-2H3,(H,19,24)
InChIKeyFRZIAIPAFVZFID-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.29
Rot. Bonds7

About N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 4576185) has the molecular formula C18H15N5O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID4576185
Molecular FormulaC18H15N5O7
Molecular Weight413.35 g/mol
Exact Mass413.10
IUPAC NameN-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H15N5O7/c1-21-10-16(23(27)28)17(20-21)18(24)19-11-7-12(22(25)26)9-15(8-11)30-14-5-3-13(29-2)4-6-14/h3-10H,1-2H3,(H,19,24)
InChIKeyFRZIAIPAFVZFID-UHFFFAOYSA-N
XLogP3.29
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 4576185) is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide is COc1ccc(Oc2cc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is FRZIAIPAFVZFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O7/c1-21-10-16(23(27)28)17(20-21)18(24)19-11-7-12(22(25)26)9-15(8-11)30-14-5-3-13(29-2)4-6-14/h3-10H,1-2H3,(H,19,24).
What are the key properties of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4576185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).