1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole

C14H15BrClN3O2 — CID 104509038

IUPAC1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole
SMILESCc1cc(Br)ccc1-n1nc(CC(C)C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H15BrClN3O2/c1-8(2)6-11-13(19(20)21)14(16)18(17-11)12-5-4-10(15)7-9(12)3/h4-5,7-8H,6H2,1-3H3
InChIKeyBSKIKJFEOJOCGM-UHFFFAOYSA-N
MW372.65 g/mol
LogP4.70
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole

1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole (PubChem CID 104509038) has the molecular formula C14H15BrClN3O2 and a molecular weight of 372.65 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole
PubChem CID104509038
Molecular FormulaC14H15BrClN3O2
Molecular Weight372.65 g/mol
Exact Mass371.00
IUPAC Name1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole
SMILESCc1cc(Br)ccc1-n1nc(CC(C)C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H15BrClN3O2/c1-8(2)6-11-13(19(20)21)14(16)18(17-11)12-5-4-10(15)7-9(12)3/h4-5,7-8H,6H2,1-3H3
InChIKeyBSKIKJFEOJOCGM-UHFFFAOYSA-N
XLogP4.70
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
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

1-(4-bromo-2-methylphenyl)-5-chloro-3,4-dimethylpyrazole
CID 104509036
5-chloro-1-(2,4-dichlorophenyl)-3-ethyl-4-nitropyrazole
CID 66020319
1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
CID 66015918
1-(3-bromophenyl)-5-chloro-3-methyl-4-nitropyrazole
CID 66021174
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]ethanol
CID 116817882
1-(4-bromo-2-methylphenyl)-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
CID 104509024
5-chloro-1-(2,4-dichlorophenyl)-4-nitro-3-propan-2-ylpyrazole
CID 66020734
1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole
CID 104508804
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
CID 116817926
5-chloro-3-ethyl-1-(2-fluorophenyl)-4-nitropyrazole
CID 66020322
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 104508930

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole (CID 104509038) is 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole is Cc1cc(Br)ccc1-n1nc(CC(C)C)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole?
The InChIKey is BSKIKJFEOJOCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3O2/c1-8(2)6-11-13(19(20)21)14(16)18(17-11)12-5-4-10(15)7-9(12)3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole?
1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole has a molecular weight of 372.65 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole is sourced from PubChem (CID 104509038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).