3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide

C16H9Br2ClN4O3 — CID 19509329

IUPAC3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H9Br2ClN4O3/c17-11-5-10(23(25)26)6-12(18)15(11)20-16(24)14-7-13(21-22-14)8-1-3-9(19)4-2-8/h1-7H,(H,20,24)(H,21,22)
InChIKeyPZSDSDRWULJGHB-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.42
Rot. Bonds4

About 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19509329) has the molecular formula C16H9Br2ClN4O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19509329
Molecular FormulaC16H9Br2ClN4O3
Molecular Weight500.53 g/mol
Exact Mass497.87
IUPAC Name3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H9Br2ClN4O3/c17-11-5-10(23(25)26)6-12(18)15(11)20-16(24)14-7-13(21-22-14)8-1-3-9(19)4-2-8/h1-7H,(H,20,24)(H,21,22)
InChIKeyPZSDSDRWULJGHB-UHFFFAOYSA-N
XLogP5.42
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
3-(4-chlorophenyl)-N-[(E)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5342962
3-(4-chlorophenyl)-N-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 45030405
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
3-(4-chlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19509397
N-(2-aminophenyl)-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 90908320
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
N-(2,6-dibromo-4-nitrophenyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451710
3-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 19509413
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514240
N-(2,5-dichlorophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030500

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 19509329) is 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide is O=C(Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PZSDSDRWULJGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2ClN4O3/c17-11-5-10(23(25)26)6-12(18)15(11)20-16(24)14-7-13(21-22-14)8-1-3-9(19)4-2-8/h1-7H,(H,20,24)(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2,6-dibromo-4-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).