1-(chloromethyl)-5-methyl-3-nitropyrazole

C5H6ClN3O2 — CID 7172341

IUPAC1-(chloromethyl)-5-methyl-3-nitropyrazole
SMILESCc1cc([N+](=O)[O-])nn1CCl
InChIInChI=1S/C5H6ClN3O2/c1-4-2-5(9(10)11)7-8(4)3-6/h2H,3H2,1H3
InChIKeyLOAOXSQDDRXOMA-UHFFFAOYSA-N
MW175.58 g/mol
LogP1.30
Rot. Bonds2

About 1-(chloromethyl)-5-methyl-3-nitropyrazole

1-(chloromethyl)-5-methyl-3-nitropyrazole (PubChem CID 7172341) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is 1-(chloromethyl)-5-methyl-3-nitropyrazole.

Molecular Properties

Compound Name1-(chloromethyl)-5-methyl-3-nitropyrazole
PubChem CID7172341
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Name1-(chloromethyl)-5-methyl-3-nitropyrazole
SMILESCc1cc([N+](=O)[O-])nn1CCl
InChIInChI=1S/C5H6ClN3O2/c1-4-2-5(9(10)11)7-8(4)3-6/h2H,3H2,1H3
InChIKeyLOAOXSQDDRXOMA-UHFFFAOYSA-N
XLogP1.30
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 51.30
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-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
CID 99604140
2,6-dichloro-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridine
CID 114253266
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
1-[(2,3-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole
CID 17386070
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-propylpropan-1-amine
CID 114253449
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
2-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyridin-4-amine
CID 114253457
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
CID 112752323
N-methyl-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazin-2-amine
CID 114253462

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-methyl-3-nitropyrazole?
The IUPAC name of 1-(chloromethyl)-5-methyl-3-nitropyrazole (CID 7172341) is 1-(chloromethyl)-5-methyl-3-nitropyrazole.
What is the SMILES notation for 1-(chloromethyl)-5-methyl-3-nitropyrazole?
The canonical SMILES for 1-(chloromethyl)-5-methyl-3-nitropyrazole is Cc1cc([N+](=O)[O-])nn1CCl.
What is the InChIKey of 1-(chloromethyl)-5-methyl-3-nitropyrazole?
The InChIKey is LOAOXSQDDRXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c1-4-2-5(9(10)11)7-8(4)3-6/h2H,3H2,1H3.
What are the key properties of 1-(chloromethyl)-5-methyl-3-nitropyrazole?
1-(chloromethyl)-5-methyl-3-nitropyrazole has a molecular weight of 175.58 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-methyl-3-nitropyrazole is sourced from PubChem (CID 7172341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).