N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C17H16BrClN6O3 — CID 19541814

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C17H16BrClN6O3/c1-11-8-15(25(27)28)21-24(11)7-6-16(26)20-17-13(18)10-23(22-17)9-12-4-2-3-5-14(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,20,22,26)
InChIKeyKUPOCHOMVBJHRS-UHFFFAOYSA-N
MW467.71 g/mol
LogP3.79
Rot. Bonds7

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19541814) has the molecular formula C17H16BrClN6O3 and a molecular weight of 467.71 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19541814
Molecular FormulaC17H16BrClN6O3
Molecular Weight467.71 g/mol
Exact Mass466.02
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C17H16BrClN6O3/c1-11-8-15(25(27)28)21-24(11)7-6-16(26)20-17-13(18)10-23(22-17)9-12-4-2-3-5-14(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,20,22,26)
InChIKeyKUPOCHOMVBJHRS-UHFFFAOYSA-N
XLogP3.79
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.71
LogP ≤ 53.79
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-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569908
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530559
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565666
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529658
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569925
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519461
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541876

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19541814) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CCC(=O)Nc1nn(Cc2ccccc2Cl)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is KUPOCHOMVBJHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN6O3/c1-11-8-15(25(27)28)21-24(11)7-6-16(26)20-17-13(18)10-23(22-17)9-12-4-2-3-5-14(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,20,22,26).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 467.71 g/mol, XLogP of 3.79, 7 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-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).