N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide

C18H18BrN5O3 — CID 19562097

IUPACN-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc(Br)c3cccnc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18BrN5O3/c1-10(9-23-12(3)17(24(26)27)11(2)22-23)18(25)21-15-7-6-14(19)13-5-4-8-20-16(13)15/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyBLUZQVFVMBPGRV-UHFFFAOYSA-N
MW432.28 g/mol
LogP3.99
Rot. Bonds5

About N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide

N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide (PubChem CID 19562097) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
PubChem CID19562097
Molecular FormulaC18H18BrN5O3
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC NameN-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ccc(Br)c3cccnc23)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18BrN5O3/c1-10(9-23-12(3)17(24(26)27)11(2)22-23)18(25)21-15-7-6-14(19)13-5-4-8-20-16(13)15/h4-8,10H,9H2,1-3H3,(H,21,25)
InChIKeyBLUZQVFVMBPGRV-UHFFFAOYSA-N
XLogP3.99
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 53.99
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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 4865180
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19562131
N-(5-bromoquinolin-8-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266397
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluoro-2-methylphenyl)-2-methylpropanamide
CID 4865264
N-(5-bromoquinolin-8-yl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539010
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 19562125
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-ethyl-5-methylpyrazol-4-yl)-2-methylpropanamide
CID 19562300
N-(5-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562110
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19562274
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562258
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562285
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4866503

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide (CID 19562097) is N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2ccc(Br)c3cccnc23)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
The InChIKey is BLUZQVFVMBPGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-10(9-23-12(3)17(24(26)27)11(2)22-23)18(25)21-15-7-6-14(19)13-5-4-8-20-16(13)15/h4-8,10H,9H2,1-3H3,(H,21,25).
What are the key properties of N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide?
N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide has a molecular weight of 432.28 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 19562097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).