1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol

C9H14N4O3 — CID 66012841

IUPAC1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CC(O)C1
InChIInChI=1S/C9H14N4O3/c1-3-12-9(11-4-7(14)5-11)8(13(15)16)6(2)10-12/h7,14H,3-5H2,1-2H3
InChIKeyWPGQLEKDDWFRBN-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.30
Rot. Bonds3

About 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol

1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol (PubChem CID 66012841) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol.

Molecular Properties

Compound Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
PubChem CID66012841
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CC(O)C1
InChIInChI=1S/C9H14N4O3/c1-3-12-9(11-4-7(14)5-11)8(13(15)16)6(2)10-12/h7,14H,3-5H2,1-2H3
InChIKeyWPGQLEKDDWFRBN-UHFFFAOYSA-N
XLogP0.30
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclobutan-1-ol
CID 66011060
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 122145567
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
CID 122145561
(2R)-2-(cyclopropylmethoxymethyl)-4-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)morpholine
CID 124888980
1-ethyl-3-methyl-5-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 66013271
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
CID 66012079

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
The IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol (CID 66012841) is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol.
What is the SMILES notation for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
The canonical SMILES for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol is CCn1nc(C)c([N+](=O)[O-])c1N1CC(O)C1.
What is the InChIKey of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
The InChIKey is WPGQLEKDDWFRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-12-9(11-4-7(14)5-11)8(13(15)16)6(2)10-12/h7,14H,3-5H2,1-2H3.
What are the key properties of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol?
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol has a molecular weight of 226.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol is sourced from PubChem (CID 66012841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).