(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol

C11H16F2N4O3 — CID 129411112

IUPAC(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1
InChIInChI=1S/C11H16F2N4O3/c12-10(13)7-16-11(9(6-14-16)17(19)20)15-4-1-2-8(18)3-5-15/h6,8,10,18H,1-5,7H2/t8-/m1/s1
InChIKeyMXUMLITWKQWAJA-MRVPVSSYSA-N
MW290.27 g/mol
LogP1.41
Rot. Bonds4

About (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol

(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol (PubChem CID 129411112) has the molecular formula C11H16F2N4O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
PubChem CID129411112
Molecular FormulaC11H16F2N4O3
Molecular Weight290.27 g/mol
Exact Mass290.12
IUPAC Name(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1
InChIInChI=1S/C11H16F2N4O3/c12-10(13)7-16-11(9(6-14-16)17(19)20)15-4-1-2-8(18)3-5-15/h6,8,10,18H,1-5,7H2/t8-/m1/s1
InChIKeyMXUMLITWKQWAJA-MRVPVSSYSA-N
XLogP1.41
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.41
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-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-1,4-diazepan-6-ol
CID 86679986
5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
CID 89456706
3-[(4S)-1-(1-ethyl-4-nitropyrazol-5-yl)azepan-4-yl]-1,1,1-trifluoropropan-2-one
CID 58464874
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457
1-(5-methyl-3-nitro-2-pyridinyl)piperidin-4-ol
CID 66281161
tert-butyl-[[1-[1-(cyclopropylmethyl)-4-nitropyrazol-5-yl]piperidin-4-yl]methyl]carbamic acid
CID 67436520
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidin-3-ol
CID 106750060
(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
CID 129411738
1-(6-nitro-3-pyridinyl)piperidin-3-ol
CID 60631861
(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411121
(3S)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 104892831
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The IUPAC name of (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol (CID 129411112) is (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol.
What is the SMILES notation for (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The canonical SMILES for (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol is O=[N+]([O-])c1cnn(CC(F)F)c1N1CCC[C@@H](O)CC1.
What is the InChIKey of (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The InChIKey is MXUMLITWKQWAJA-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16F2N4O3/c12-10(13)7-16-11(9(6-14-16)17(19)20)15-4-1-2-8(18)3-5-15/h6,8,10,18H,1-5,7H2/t8-/m1/s1.
What are the key properties of (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
(4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol has a molecular weight of 290.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol is sourced from PubChem (CID 129411112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).