(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol

C11H14N6O3 — CID 89458014

IUPAC(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1=CC[C@H](O)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C11H14N6O3/c1-16-11(9(6-13-16)17(19)20)7-2-4-8(14-15-12)10(18)5-3-7/h3,6,8,10,18H,2,4-5H2,1H3/t8-,10+/m1/s1
InChIKeyZMFUECKNXQGLRD-SCZZXKLOSA-N
MW278.27 g/mol
LogP1.94
Rot. Bonds3

About (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol

(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol (PubChem CID 89458014) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol
PubChem CID89458014
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol
SMILESCn1ncc([N+](=O)[O-])c1C1=CC[C@H](O)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C11H14N6O3/c1-16-11(9(6-13-16)17(19)20)7-2-4-8(14-15-12)10(18)5-3-7/h3,6,8,10,18H,2,4-5H2,1H3/t8-,10+/m1/s1
InChIKeyZMFUECKNXQGLRD-SCZZXKLOSA-N
XLogP1.94
TPSA129.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86712996
5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole
CID 90072465
(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411098
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
CID 86713786
5-(1-methyl-4-nitropyrazol-5-yl)pyrimidine
CID 102336741
5-(3,4-dihydro-2H-pyran-6-yl)-1-methyl-4-nitropyrazole
CID 90072281
imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
CID 158557854
1-methyl-4-nitro-5-propan-2-ylpyrazole
CID 83381679
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 129409216
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol?
The IUPAC name of (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol (CID 89458014) is (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol.
What is the SMILES notation for (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol?
The canonical SMILES for (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol is Cn1ncc([N+](=O)[O-])c1C1=CC[C@H](O)[C@H](N=[N+]=[N-])CC1.
What is the InChIKey of (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol?
The InChIKey is ZMFUECKNXQGLRD-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-16-11(9(6-13-16)17(19)20)7-2-4-8(14-15-12)10(18)5-3-7/h3,6,8,10,18H,2,4-5H2,1H3/t8-,10+/m1/s1.
What are the key properties of (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol?
(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol has a molecular weight of 278.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol is sourced from PubChem (CID 89458014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).