3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide

C13H12BrClN4O3 — CID 19561988

IUPAC3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C13H12BrClN4O3/c1-8-10(14)7-18(17-8)5-4-13(20)16-11-3-2-9(15)6-12(11)19(21)22/h2-3,6-7H,4-5H2,1H3,(H,16,20)
InChIKeyQVYNILSZIPAJNQ-UHFFFAOYSA-N
MW387.62 g/mol
LogP3.54
Rot. Bonds5

About 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide

3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide (PubChem CID 19561988) has the molecular formula C13H12BrClN4O3 and a molecular weight of 387.62 g/mol. Its IUPAC name is 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
PubChem CID19561988
Molecular FormulaC13H12BrClN4O3
Molecular Weight387.62 g/mol
Exact Mass385.98
IUPAC Name3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C13H12BrClN4O3/c1-8-10(14)7-18(17-8)5-4-13(20)16-11-3-2-9(15)6-12(11)19(21)22/h2-3,6-7H,4-5H2,1H3,(H,16,20)
InChIKeyQVYNILSZIPAJNQ-UHFFFAOYSA-N
XLogP3.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
3-(4-bromo-3-methylpyrazol-1-yl)-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 19565789
3-(4-bromo-3-methylpyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561959
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-(3-chloro-2-methylphenyl)-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539727
N-(4-methyl-2-nitrophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555752
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247
2-(4-bromoanilino)-N-(4-chloro-2-nitrophenyl)acetamide
CID 7492495
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide?
The IUPAC name of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide (CID 19561988) is 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide is Cc1nn(CCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide?
The InChIKey is QVYNILSZIPAJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O3/c1-8-10(14)7-18(17-8)5-4-13(20)16-11-3-2-9(15)6-12(11)19(21)22/h2-3,6-7H,4-5H2,1H3,(H,16,20).
What are the key properties of 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide?
3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide has a molecular weight of 387.62 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide is sourced from PubChem (CID 19561988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).