N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C16H13BrCl2N6O3 — CID 19266527

IUPACN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)nn1C
InChIInChI=1S/C16H13BrCl2N6O3/c1-8-14(25(27)28)13(21-23(8)2)16(26)20-15-11(17)7-24(22-15)6-9-3-4-10(18)5-12(9)19/h3-5,7H,6H2,1-2H3,(H,20,22,26)
InChIKeyIRNXZGLEGKLCDS-UHFFFAOYSA-N
MW488.13 g/mol
LogP4.20
Rot. Bonds5

About N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19266527) has the molecular formula C16H13BrCl2N6O3 and a molecular weight of 488.13 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19266527
Molecular FormulaC16H13BrCl2N6O3
Molecular Weight488.13 g/mol
Exact Mass485.96
IUPAC NameN-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)nn1C
InChIInChI=1S/C16H13BrCl2N6O3/c1-8-14(25(27)28)13(21-23(8)2)16(26)20-15-11(17)7-24(22-15)6-9-3-4-10(18)5-12(9)19/h3-5,7H,6H2,1-2H3,(H,20,22,26)
InChIKeyIRNXZGLEGKLCDS-UHFFFAOYSA-N
XLogP4.20
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.13
LogP ≤ 54.20
H-Bond Donors ≤ 51
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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511037
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263971
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3-dichlorobenzamide
CID 19394434
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553522
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19397460
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528582
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266579
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276849

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19266527) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)nn1C.
What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is IRNXZGLEGKLCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N6O3/c1-8-14(25(27)28)13(21-23(8)2)16(26)20-15-11(17)7-24(22-15)6-9-3-4-10(18)5-12(9)19/h3-5,7H,6H2,1-2H3,(H,20,22,26).
What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 488.13 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).