1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C21H17BrN6O4 — CID 19271762

IUPAC1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H17BrN6O4/c1-14-3-2-4-18(7-14)32-19-9-16(8-17(10-19)28(30)31)24-21(29)20-5-6-26(25-20)13-27-12-15(22)11-23-27/h2-12H,13H2,1H3,(H,24,29)
InChIKeyJVZUEPHWCXEQER-UHFFFAOYSA-N
MW497.31 g/mol
LogP4.61
Rot. Bonds7

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19271762) has the molecular formula C21H17BrN6O4 and a molecular weight of 497.31 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19271762
Molecular FormulaC21H17BrN6O4
Molecular Weight497.31 g/mol
Exact Mass496.05
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H17BrN6O4/c1-14-3-2-4-18(7-14)32-19-9-16(8-17(10-19)28(30)31)24-21(29)20-5-6-26(25-20)13-27-12-15(22)11-23-27/h2-12H,13H2,1H3,(H,24,29)
InChIKeyJVZUEPHWCXEQER-UHFFFAOYSA-N
XLogP4.61
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19269036
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
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19270538
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19271712
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19264390
N-(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 4775215

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19271762) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccn(Cn4cc(Br)cn4)n3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is JVZUEPHWCXEQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O4/c1-14-3-2-4-18(7-14)32-19-9-16(8-17(10-19)28(30)31)24-21(29)20-5-6-26(25-20)13-27-12-15(22)11-23-27/h2-12H,13H2,1H3,(H,24,29).
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 497.31 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).