4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide

C14H9BrCl2N6O3 — CID 135803387

IUPAC4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H9BrCl2N6O3/c15-11-12(19-20-13(11)23(25)26)14(24)18-10-4-5-22(21-10)6-7-8(16)2-1-3-9(7)17/h1-5H,6H2,(H,19,20)(H,18,21,24)
InChIKeyMZZBOPZAFHZRRY-UHFFFAOYSA-N
MW460.08 g/mol
LogP3.88
Rot. Bonds5

About 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide

4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803387) has the molecular formula C14H9BrCl2N6O3 and a molecular weight of 460.08 g/mol. Its IUPAC name is 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803387
Molecular FormulaC14H9BrCl2N6O3
Molecular Weight460.08 g/mol
Exact Mass457.93
IUPAC Name4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C14H9BrCl2N6O3/c15-11-12(19-20-13(11)23(25)26)14(24)18-10-4-5-22(21-10)6-7-8(16)2-1-3-9(7)17/h1-5H,6H2,(H,19,20)(H,18,21,24)
InChIKeyMZZBOPZAFHZRRY-UHFFFAOYSA-N
XLogP3.88
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.08
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803586
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803392
4,5-dibromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508570
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265769
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803387) is 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is MZZBOPZAFHZRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N6O3/c15-11-12(19-20-13(11)23(25)26)14(24)18-10-4-5-22(21-10)6-7-8(16)2-1-3-9(7)17/h1-5H,6H2,(H,19,20)(H,18,21,24).
What are the key properties of 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 460.08 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).