4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole

C13H10BrN5O2 — CID 61193654

IUPAC4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
SMILESO=[N+]([O-])c1nn(Cc2cnn(-c3ccccc3)c2)cc1Br
InChIInChI=1S/C13H10BrN5O2/c14-12-9-17(16-13(12)19(20)21)7-10-6-15-18(8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2
InChIKeyPTWRXYLCRQWOIH-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.79
Rot. Bonds4

About 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole

4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole (PubChem CID 61193654) has the molecular formula C13H10BrN5O2 and a molecular weight of 348.16 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
PubChem CID61193654
Molecular FormulaC13H10BrN5O2
Molecular Weight348.16 g/mol
Exact Mass347.00
IUPAC Name4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
SMILESO=[N+]([O-])c1nn(Cc2cnn(-c3ccccc3)c2)cc1Br
InChIInChI=1S/C13H10BrN5O2/c14-12-9-17(16-13(12)19(20)21)7-10-6-15-18(8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2
InChIKeyPTWRXYLCRQWOIH-UHFFFAOYSA-N
XLogP2.79
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-one
CID 100669210
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
4-nitro-1-phenylpyrazole
CID 2755894
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
CID 79231309
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19465268
1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 60709700
5-bromo-6-chloro-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 114583577

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole (CID 61193654) is 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole is O=[N+]([O-])c1nn(Cc2cnn(-c3ccccc3)c2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole?
The InChIKey is PTWRXYLCRQWOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2/c14-12-9-17(16-13(12)19(20)21)7-10-6-15-18(8-10)11-4-2-1-3-5-11/h1-6,8-9H,7H2.
What are the key properties of 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole?
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole has a molecular weight of 348.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole is sourced from PubChem (CID 61193654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).