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

C11H16F2N4O3 — CID 86679968

IUPAC1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCCC(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
InChIKeyMXUMLITWKQWAJA-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.41
Rot. Bonds4

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

1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol (PubChem CID 86679968) has the molecular formula C11H16F2N4O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
PubChem CID86679968
Molecular FormulaC11H16F2N4O3
Molecular Weight290.27 g/mol
Exact Mass290.12
IUPAC Name1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCCC(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
InChIKeyMXUMLITWKQWAJA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol (CID 86679968) is 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol is O=[N+]([O-])c1cnn(CC(F)F)c1N1CCCC(O)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
The InChIKey is MXUMLITWKQWAJA-UHFFFAOYSA-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.
What are the key properties of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol?
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 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-4-ol is sourced from PubChem (CID 86679968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).