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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 138974070
1,1,1-trifluoro-3-[(4R)-1-(4-nitro-1-propan-2-ylpyrazol-5-yl)azepan-4-yl]propan-2-one
CID 58464743
3-[(4R)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464844
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3-[1-(1-Ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464888
3-[5,5-Difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465057
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86679968
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
4-azido-5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 86680000
5-azido-1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86680002

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).