3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one

C15H19F3N4O3 — CID 58464934

IUPAC3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(C[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)13(23)8-10-2-1-6-20(7-5-10)14-12(22(24)25)9-19-21(14)11-3-4-11/h9-11H,1-8H2/t10-/m1/s1
InChIKeyZTKKXGZZMKFFTR-SNVBAGLBSA-N
MW360.34 g/mol
LogP3.25
Rot. Bonds5

About 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one

3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58464934) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
PubChem CID58464934
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(C[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C15H19F3N4O3/c16-15(17,18)13(23)8-10-2-1-6-20(7-5-10)14-12(22(24)25)9-19-21(14)11-3-4-11/h9-11H,1-8H2/t10-/m1/s1
InChIKeyZTKKXGZZMKFFTR-SNVBAGLBSA-N
XLogP3.25
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
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 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

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
3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464881
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
(R)-N-(1-(1-cyclopropylmethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658414
(R)-N-(1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86712990
N-[1-[2-(cyclopropylmethyl)-4-nitropyrazol-3-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
CID 87400651
N-[(4R)-5-(difluoromethyl)-1-(2-methyl-4-nitropyrazol-3-yl)azepan-4-yl]-2,2,2-trifluoroacetamide
CID 89456550
N-[1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 89456681
6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-amine
CID 89456746

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one (CID 58464934) is 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one is O=C(C[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2C2CC2)CC1)C(F)(F)F.
What is the InChIKey of 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is ZTKKXGZZMKFFTR-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19F3N4O3/c16-15(17,18)13(23)8-10-2-1-6-20(7-5-10)14-12(22(24)25)9-19-21(14)11-3-4-11/h9-11H,1-8H2/t10-/m1/s1.
What are the key properties of 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one?
3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 360.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58464934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).