1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone

C14H21N3O4 — CID 170367480

IUPAC1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2cc([N+](=O)[O-])c(C(C)(C)O)n2)CC1
InChIInChI=1S/C14H21N3O4/c1-9(18)10-4-6-11(7-5-10)16-8-12(17(20)21)13(15-16)14(2,3)19/h8,10-11,19H,4-7H2,1-3H3
InChIKeyLUVCNHJXNXTHGN-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.34
Rot. Bonds4

About 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone

1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone (PubChem CID 170367480) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone
PubChem CID170367480
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(n2cc([N+](=O)[O-])c(C(C)(C)O)n2)CC1
InChIInChI=1S/C14H21N3O4/c1-9(18)10-4-6-11(7-5-10)16-8-12(17(20)21)13(15-16)14(2,3)19/h8,10-11,19H,4-7H2,1-3H3
InChIKeyLUVCNHJXNXTHGN-UHFFFAOYSA-N
XLogP2.34
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.34
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

1-cyclohexyl-4-nitro-3-(trifluoromethyl)pyrazole;methanol
CID 156823470
3-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclobutan-1-ol
CID 122638755
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
CID 146598694
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
1-[4-(tetrazol-1-yl)cyclohexyl]ethanone
CID 58356128
1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-amine
CID 122604139
4-(3-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 172561235
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid
CID 107345786
4-[4-amino-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
CID 146598748

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone (CID 170367480) is 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone is CC(=O)C1CCC(n2cc([N+](=O)[O-])c(C(C)(C)O)n2)CC1.
What is the InChIKey of 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone?
The InChIKey is LUVCNHJXNXTHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(18)10-4-6-11(7-5-10)16-8-12(17(20)21)13(15-16)14(2,3)19/h8,10-11,19H,4-7H2,1-3H3.
What are the key properties of 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone?
1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone has a molecular weight of 295.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone is sourced from PubChem (CID 170367480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).