[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone

C16H14BrN5O3 — CID 1023042

IUPAC[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C16H14BrN5O3/c1-10-6-11(2)21(18-10)16(23)13-5-3-4-12(7-13)8-20-9-14(17)15(19-20)22(24)25/h3-7,9H,8H2,1-2H3
InChIKeyYGNUOZSQXCMXCK-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.10
Rot. Bonds4

About [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone

[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 1023042) has the molecular formula C16H14BrN5O3 and a molecular weight of 404.22 g/mol. Its IUPAC name is [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID1023042
Molecular FormulaC16H14BrN5O3
Molecular Weight404.22 g/mol
Exact Mass403.03
IUPAC Name[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C16H14BrN5O3/c1-10-6-11(2)21(18-10)16(23)13-5-3-4-12(7-13)8-20-9-14(17)15(19-20)22(24)25/h3-7,9H,8H2,1-2H3
InChIKeyYGNUOZSQXCMXCK-UHFFFAOYSA-N
XLogP3.10
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide
CID 1017788
1-[(3-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
CID 114485142
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
(3-bromo-4-methylphenyl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 675749
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62274312
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone (CID 1023042) is [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)n1.
What is the InChIKey of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is YGNUOZSQXCMXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3/c1-10-6-11(2)21(18-10)16(23)13-5-3-4-12(7-13)8-20-9-14(17)15(19-20)22(24)25/h3-7,9H,8H2,1-2H3.
What are the key properties of [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone?
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 404.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 1023042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).