1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol

C11H15F3N4O3 — CID 86680134

IUPAC1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N4O3/c1-16-9(8(7-15-16)18(20)21)17-5-2-3-10(19,4-6-17)11(12,13)14/h7,19H,2-6H2,1H3
InChIKeyVXKCDEINFKAKDV-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.61
Rot. Bonds2

About 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol

1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol (PubChem CID 86680134) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol
PubChem CID86680134
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N4O3/c1-16-9(8(7-15-16)18(20)21)17-5-2-3-10(19,4-6-17)11(12,13)14/h7,19H,2-6H2,1H3
InChIKeyVXKCDEINFKAKDV-UHFFFAOYSA-N
XLogP1.61
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol (CID 86680134) is 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol is Cn1ncc([N+](=O)[O-])c1N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is VXKCDEINFKAKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-16-9(8(7-15-16)18(20)21)17-5-2-3-10(19,4-6-17)11(12,13)14/h7,19H,2-6H2,1H3.
What are the key properties of 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol?
1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 308.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitropyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 86680134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).