N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C18H15N5O7 — CID 19274018

IUPACN-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O7/c1-29-14-9-12(8-13(10-14)22(25)26)19-18(24)15-6-7-21(20-15)11-30-17-5-3-2-4-16(17)23(27)28/h2-10H,11H2,1H3,(H,19,24)
InChIKeySGKSCFUGKFNRBG-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.00
Rot. Bonds8

About N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274018) has the molecular formula C18H15N5O7 and a molecular weight of 413.35 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274018
Molecular FormulaC18H15N5O7
Molecular Weight413.35 g/mol
Exact Mass413.10
IUPAC NameN-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O7/c1-29-14-9-12(8-13(10-14)22(25)26)19-18(24)15-6-7-21(20-15)11-30-17-5-3-2-4-16(17)23(27)28/h2-10H,11H2,1H3,(H,19,24)
InChIKeySGKSCFUGKFNRBG-UHFFFAOYSA-N
XLogP3.00
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.00
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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Related Compounds

N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
CID 19265259
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274018) is N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is COc1cc(NC(=O)c2ccn(COc3ccccc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is SGKSCFUGKFNRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O7/c1-29-14-9-12(8-13(10-14)22(25)26)19-18(24)15-6-7-21(20-15)11-30-17-5-3-2-4-16(17)23(27)28/h2-10H,11H2,1H3,(H,19,24).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).