N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide

C18H16N4O5 — CID 19271102

IUPACN-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O5/c1-26-16-10-13(9-14(11-16)22(24)25)19-18(23)17-7-8-21(20-17)12-27-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,23)
InChIKeyTVURYQBBVNCWPK-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.09
Rot. Bonds7

About N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide

N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19271102) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19271102
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC NameN-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2ccn(COc3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O5/c1-26-16-10-13(9-14(11-16)22(24)25)19-18(23)17-7-8-21(20-17)12-27-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,23)
InChIKeyTVURYQBBVNCWPK-UHFFFAOYSA-N
XLogP3.09
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282
N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269348

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19271102) is N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide is COc1cc(NC(=O)c2ccn(COc3ccccc3)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is TVURYQBBVNCWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-26-16-10-13(9-14(11-16)22(24)25)19-18(23)17-7-8-21(20-17)12-27-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,23).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 368.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).