3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole

C13H15N3O2 — CID 174704282

IUPAC3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(C)c1C
InChIInChI=1S/C13H15N3O2/c1-9-10(2)14-15(11(9)3)8-12-4-6-13(7-5-12)16(17)18/h4-7H,8H2,1-3H3
InChIKeyNTIUIRCNCQJQIW-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.76
Rot. Bonds3

About 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole

3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole (PubChem CID 174704282) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
PubChem CID174704282
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
SMILESCc1nn(Cc2ccc([N+](=O)[O-])cc2)c(C)c1C
InChIInChI=1S/C13H15N3O2/c1-9-10(2)14-15(11(9)3)8-12-4-6-13(7-5-12)16(17)18/h4-7H,8H2,1-3H3
InChIKeyNTIUIRCNCQJQIW-UHFFFAOYSA-N
XLogP2.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.76
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-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62195761
5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19328341
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54970589
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
N-methyl-2-[4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]ethanamine
CID 105348623
4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzohydrazide
CID 55214651
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole?
The IUPAC name of 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole (CID 174704282) is 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole is Cc1nn(Cc2ccc([N+](=O)[O-])cc2)c(C)c1C.
What is the InChIKey of 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole?
The InChIKey is NTIUIRCNCQJQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-10(2)14-15(11(9)3)8-12-4-6-13(7-5-12)16(17)18/h4-7H,8H2,1-3H3.
What are the key properties of 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole?
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole has a molecular weight of 245.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 174704282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).