1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole

C13H14ClN3O2 — CID 61225167

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2ccc(CCl)cc2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C13H14ClN3O2/c1-8-9(2)15-16(10(8)3)12-5-4-11(7-14)6-13(12)17(18)19/h4-6H,7H2,1-3H3
InChIKeyMAMBZNDYFHAJNX-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.44
Rot. Bonds3

About 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole

1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole (PubChem CID 61225167) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole
PubChem CID61225167
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole
SMILESCc1nn(-c2ccc(CCl)cc2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C13H14ClN3O2/c1-8-9(2)15-16(10(8)3)12-5-4-11(7-14)6-13(12)17(18)19/h4-6H,7H2,1-3H3
InChIKeyMAMBZNDYFHAJNX-UHFFFAOYSA-N
XLogP3.44
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 66081126
(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372268
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
N-methyl-2-nitro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62195761
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole
CID 62690850
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole (CID 61225167) is 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole is Cc1nn(-c2ccc(CCl)cc2[N+](=O)[O-])c(C)c1C.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole?
The InChIKey is MAMBZNDYFHAJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8-9(2)15-16(10(8)3)12-5-4-11(7-14)6-13(12)17(18)19/h4-6H,7H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole?
1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole has a molecular weight of 279.73 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole is sourced from PubChem (CID 61225167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).