2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide

C17H11Br2ClN4O4 — CID 19507024

IUPAC2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C17H11Br2ClN4O4/c18-11-7-10(24(26)27)8-12(19)16(11)22-17(25)14-5-6-21-23(14)9-28-15-4-2-1-3-13(15)20/h1-8H,9H2,(H,22,25)
InChIKeyAVLAPDRUXZAOAX-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.26
Rot. Bonds6

About 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide

2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19507024) has the molecular formula C17H11Br2ClN4O4 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19507024
Molecular FormulaC17H11Br2ClN4O4
Molecular Weight530.56 g/mol
Exact Mass527.88
IUPAC Name2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C17H11Br2ClN4O4/c18-11-7-10(24(26)27)8-12(19)16(11)22-17(25)14-5-6-21-23(14)9-28-15-4-2-1-3-13(15)20/h1-8H,9H2,(H,22,25)
InChIKeyAVLAPDRUXZAOAX-UHFFFAOYSA-N
XLogP5.26
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.26
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

5-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)furan-2-carboxamide
CID 19457031
2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
N-(5-bromo-2-pyridinyl)-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507012
N-(2,6-dibromo-4-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 19475556
2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
2-[(2-chlorophenoxy)methyl]-N-(4-ethoxyphenyl)pyrazole-3-carboxamide
CID 19507055
N-(2,6-dibromo-4-nitrophenyl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506748
2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
CID 19507003
2-[(2-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19507288
2-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507277
2-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19507182
2-[(2-chlorophenoxy)methyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]pyrazole-3-carboxamide
CID 19507015

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide (CID 19507024) is 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1ccnn1COc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is AVLAPDRUXZAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2ClN4O4/c18-11-7-10(24(26)27)8-12(19)16(11)22-17(25)14-5-6-21-23(14)9-28-15-4-2-1-3-13(15)20/h1-8H,9H2,(H,22,25).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide?
2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19507024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).