4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide

C18H14BrClN4O4 — CID 19262911

IUPAC4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2nn(C)cc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrClN4O4/c1-10-5-11(20)3-4-16(10)28-14-7-12(6-13(8-14)24(26)27)21-18(25)17-15(19)9-23(2)22-17/h3-9H,1-2H3,(H,21,25)
InChIKeyQHHPWRMDZLONMD-UHFFFAOYSA-N
MW465.69 g/mol
LogP5.10
Rot. Bonds5

About 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 19262911) has the molecular formula C18H14BrClN4O4 and a molecular weight of 465.69 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
PubChem CID19262911
Molecular FormulaC18H14BrClN4O4
Molecular Weight465.69 g/mol
Exact Mass463.99
IUPAC Name4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide
SMILESCc1cc(Cl)ccc1Oc1cc(NC(=O)c2nn(C)cc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H14BrClN4O4/c1-10-5-11(20)3-4-16(10)28-14-7-12(6-13(8-14)24(26)27)21-18(25)17-15(19)9-23(2)22-17/h3-9H,1-2H3,(H,21,25)
InChIKeyQHHPWRMDZLONMD-UHFFFAOYSA-N
XLogP5.10
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19263664
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539679
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263666
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511958
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471361
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19529783
2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide (CID 19262911) is 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2nn(C)cc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is QHHPWRMDZLONMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O4/c1-10-5-11(20)3-4-16(10)28-14-7-12(6-13(8-14)24(26)27)21-18(25)17-15(19)9-23(2)22-17/h3-9H,1-2H3,(H,21,25).
What are the key properties of 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 465.69 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).