N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide

C24H20N4O5 — CID 19271137

IUPACN-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccn(COc4ccccc4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H20N4O5/c1-17-6-5-9-21(12-17)33-22-14-18(13-19(15-22)28(30)31)25-24(29)23-10-11-27(26-23)16-32-20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,25,29)
InChIKeyJCGAAFJSLVHQSC-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.18
Rot. Bonds8

About N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide

N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19271137) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19271137
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccn(COc4ccccc4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H20N4O5/c1-17-6-5-9-21(12-17)33-22-14-18(13-19(15-22)28(30)31)25-24(29)23-10-11-27(26-23)16-32-20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,25,29)
InChIKeyJCGAAFJSLVHQSC-UHFFFAOYSA-N
XLogP5.18
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.18
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

1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19269637
N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269036
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19271137) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccn(COc4ccccc4)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is JCGAAFJSLVHQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-17-6-5-9-21(12-17)33-22-14-18(13-19(15-22)28(30)31)25-24(29)23-10-11-27(26-23)16-32-20-7-3-2-4-8-20/h2-15H,16H2,1H3,(H,25,29).
What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).