4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole

C17H14BrN3O3 — CID 23139464

IUPAC4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole
SMILESCn1ncc(Br)c1-c1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C17H14BrN3O3/c1-20-17(15(18)10-19-20)14-9-13(21(22)23)7-8-16(14)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyBVQJYSRBDWJDLL-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.34
Rot. Bonds5

About 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole

4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole (PubChem CID 23139464) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole
PubChem CID23139464
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole
SMILESCn1ncc(Br)c1-c1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIInChI=1S/C17H14BrN3O3/c1-20-17(15(18)10-19-20)14-9-13(21(22)23)7-8-16(14)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyBVQJYSRBDWJDLL-UHFFFAOYSA-N
XLogP4.34
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
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

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 11684204
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11750471
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-methoxy-phenyl)-urea
CID 11774776
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-dimethylamino-phenyl)-urea
CID 23139417
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-isopropoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11517971
1-Benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
CID 155517362
4-Bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
CID 135066088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole (CID 23139464) is 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole is Cn1ncc(Br)c1-c1cc([N+](=O)[O-])ccc1OCc1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole?
The InChIKey is BVQJYSRBDWJDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-20-17(15(18)10-19-20)14-9-13(21(22)23)7-8-16(14)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole?
4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole has a molecular weight of 388.22 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(5-nitro-2-phenylmethoxyphenyl)pyrazole is sourced from PubChem (CID 23139464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).