5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole

C8H11N3O3 — CID 118288854

IUPAC5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC1COC1
InChIInChI=1S/C8H11N3O3/c1-6-8(11(12)13)2-9-10(6)3-7-4-14-5-7/h2,7H,3-5H2,1H3
InChIKeyKTOSNVUXQMGFAE-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.75
Rot. Bonds3

About 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole

5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole (PubChem CID 118288854) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
PubChem CID118288854
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC1COC1
InChIInChI=1S/C8H11N3O3/c1-6-8(11(12)13)2-9-10(6)3-7-4-14-5-7/h2,7H,3-5H2,1H3
InChIKeyKTOSNVUXQMGFAE-UHFFFAOYSA-N
XLogP0.75
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
CID 153281740
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 71743409
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
CID 159686175
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine
CID 137355679
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
CID 118288788
[3-(5-methyl-4-nitropyrazol-1-yl)cyclobutyl]methanol
CID 135374285
5-amino-1-(oxetan-3-ylmethyl)pyrazole-4-carbonitrile
CID 84656415
tert-butyl 2-(5-methyl-4-nitropyrazol-1-yl)acetate
CID 169448587

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
The IUPAC name of 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole (CID 118288854) is 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole.
What is the SMILES notation for 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
The canonical SMILES for 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole is Cc1c([N+](=O)[O-])cnn1CC1COC1.
What is the InChIKey of 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
The InChIKey is KTOSNVUXQMGFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6-8(11(12)13)2-9-10(6)3-7-4-14-5-7/h2,7H,3-5H2,1H3.
What are the key properties of 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole?
5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole has a molecular weight of 197.19 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1-(oxetan-3-ylmethyl)pyrazole is sourced from PubChem (CID 118288854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).