N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide

C25H20N8O4 — CID 19269036

IUPACN-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccn(Cn4nnc(-c5ccccc5)n4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H20N8O4/c1-17-6-5-9-21(12-17)37-22-14-19(13-20(15-22)33(35)36)26-25(34)23-10-11-31(28-23)16-32-29-24(27-30-32)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,26,34)
InChIKeyPRLRUDCQBJFNGV-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.30
Rot. Bonds8

About N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide

N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19269036) has the molecular formula C25H20N8O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
PubChem CID19269036
Molecular FormulaC25H20N8O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccn(Cn4nnc(-c5ccccc5)n4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H20N8O4/c1-17-6-5-9-21(12-17)37-22-14-19(13-20(15-22)33(35)36)26-25(34)23-10-11-31(28-23)16-32-29-24(27-30-32)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,26,34)
InChIKeyPRLRUDCQBJFNGV-UHFFFAOYSA-N
XLogP4.30
TPSA142.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268913
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19269637
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19270538
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19264390
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide (CID 19269036) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccn(Cn4nnc(-c5ccccc5)n4)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is PRLRUDCQBJFNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O4/c1-17-6-5-9-21(12-17)37-22-14-19(13-20(15-22)33(35)36)26-25(34)23-10-11-31(28-23)16-32-29-24(27-30-32)18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,26,34).
What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide?
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).