4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide

C17H12BrN5O6 — CID 135803330

IUPAC4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H12BrN5O6/c1-9-3-2-4-12(5-9)29-13-7-10(6-11(8-13)22(25)26)19-17(24)15-14(18)16(21-20-15)23(27)28/h2-8H,1H3,(H,19,24)(H,20,21)
InChIKeyIPWWWMJZOXTRLO-UHFFFAOYSA-N
MW462.22 g/mol
LogP4.34
Rot. Bonds6

About 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803330) has the molecular formula C17H12BrN5O6 and a molecular weight of 462.22 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803330
Molecular FormulaC17H12BrN5O6
Molecular Weight462.22 g/mol
Exact Mass461.00
IUPAC Name4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H12BrN5O6/c1-9-3-2-4-12(5-9)29-13-7-10(6-11(8-13)22(25)26)19-17(24)15-14(18)16(21-20-15)23(27)28/h2-8H,1H3,(H,19,24)(H,20,21)
InChIKeyIPWWWMJZOXTRLO-UHFFFAOYSA-N
XLogP4.34
TPSA153.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 54.34
H-Bond Donors ≤ 52
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

4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509733
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477543
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416008
1-[(4-bromopyrazol-1-yl)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271762
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
1-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267667
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
3-(3-bromophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495588
5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803330) is 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3n[nH]c([N+](=O)[O-])c3Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is IPWWWMJZOXTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O6/c1-9-3-2-4-12(5-9)29-13-7-10(6-11(8-13)22(25)26)19-17(24)15-14(18)16(21-20-15)23(27)28/h2-8H,1H3,(H,19,24)(H,20,21).
What are the key properties of 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 462.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).