5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole

C10H15N3O3 — CID 153281740

IUPAC5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC1CCOCC1
InChIInChI=1S/C10H15N3O3/c1-8-10(13(14)15)6-11-12(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyZLJFZBOEGVSFGK-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.53
Rot. Bonds3

About 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole

5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 153281740) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
PubChem CID153281740
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC1CCOCC1
InChIInChI=1S/C10H15N3O3/c1-8-10(13(14)15)6-11-12(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3
InChIKeyZLJFZBOEGVSFGK-UHFFFAOYSA-N
XLogP1.53
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.53
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-(oxetan-3-ylmethyl)pyrazole
CID 118288854
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
CID 159686175
1-(cyclopropylmethyl)-5-ethyl-4-nitropyrazole
CID 139947434
4-nitro-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741815
3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
CID 62386722
3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine
CID 137355679
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
5-chloro-4-nitro-1-(oxetan-3-ylmethyl)pyrazole
CID 71743409
5-methyl-1-(2-methylpropyl)-4-nitropyrazole
CID 23088343
5-chloro-4-methoxy-1-(oxan-4-ylmethyl)pyrazole
CID 117231984
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-1-(oxan-4-ylmethyl)pyrazole-4-carboxamide
CID 131953991
4-chloro-5-methoxy-2-(oxan-4-ylmethyl)pyridazin-3-one
CID 154785256

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole (CID 153281740) is 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole is Cc1c([N+](=O)[O-])cnn1CC1CCOCC1.
What is the InChIKey of 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is ZLJFZBOEGVSFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-8-10(13(14)15)6-11-12(8)7-9-2-4-16-5-3-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole?
5-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 225.25 g/mol, XLogP of 1.53, 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-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 153281740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).