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

C16H21F3N4O3 — CID 58464881

IUPAC3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(C[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)14(24)8-11-2-1-6-21(7-5-11)15-13(23(25)26)9-20-22(15)10-12-3-4-12/h9,11-12H,1-8,10H2/t11-/m1/s1
InChIKeyUBTJBSMKOFMQKX-LLVKDONJSA-N
MW374.36 g/mol
LogP3.33
Rot. Bonds6

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

3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 58464881) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one
PubChem CID58464881
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(C[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F
InChIInChI=1S/C16H21F3N4O3/c17-16(18,19)14(24)8-11-2-1-6-21(7-5-11)15-13(23(25)26)9-20-22(15)10-12-3-4-12/h9,11-12H,1-8,10H2/t11-/m1/s1
InChIKeyUBTJBSMKOFMQKX-LLVKDONJSA-N
XLogP3.33
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.33
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-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one 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

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-[1-(1-Ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464888
3-[(4R)-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464934
3-[5,5-Difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58465057
3-Fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
CID 89456979
5-Azido-1-(2-cyclopropyl-4-nitropyrazol-3-yl)-3,3-difluoroazepane
CID 89457057
1-(1-Cyclopropyl-4-nitropyrazol-5-yl)-3,3-difluoroazepane
CID 141363096
2-Fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-one
CID 141363123
1-[1-(Cyclopropylmethyl)-4-nitropyrazol-5-yl]azepane;2,2,2-trifluoroacetamide
CID 145551664
1-[1-(2,2-Difluoroethyl)-4-nitropyrazol-5-yl]azepane
CID 145551693

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one (CID 58464881) is 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one is O=C(C[C@@H]1CCCN(c2c([N+](=O)[O-])cnn2CC2CC2)CC1)C(F)(F)F.
What is the InChIKey of 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is UBTJBSMKOFMQKX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c17-16(18,19)14(24)8-11-2-1-6-21(7-5-11)15-13(23(25)26)9-20-22(15)10-12-3-4-12/h9,11-12H,1-8,10H2/t11-/m1/s1.
What are the key properties of 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one?
3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 374.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]azepan-4-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 58464881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).