5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole

C10H12FN3O2 — CID 89457349

IUPAC5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1C1(F)CCC=CCC1
InChIInChI=1S/C10H12FN3O2/c11-10(5-3-1-2-4-6-10)9-8(14(15)16)7-12-13-9/h1-2,7H,3-6H2,(H,12,13)
InChIKeyMNZWRTHXTIGPFB-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.61
Rot. Bonds2

About 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole

5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole (PubChem CID 89457349) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole
PubChem CID89457349
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1C1(F)CCC=CCC1
InChIInChI=1S/C10H12FN3O2/c11-10(5-3-1-2-4-6-10)9-8(14(15)16)7-12-13-9/h1-2,7H,3-6H2,(H,12,13)
InChIKeyMNZWRTHXTIGPFB-UHFFFAOYSA-N
XLogP2.61
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-(tert-butyl)-4-nitro-1H-pyrazole
CID 1473128
3-ethyl-4-nitro-1H-pyrazole
CID 12565207
5-cyclopropyl-4-nitro-1H-pyrazole
CID 56777242
3(5)-Isopropyl-4-nitro-1H-pyrazole
CID 61394753
3-cyclobutyl-4-nitro-1H-pyrazole
CID 69281522
5-(1,1-difluoroethyl)-4-nitro-1H-pyrazole
CID 155858274
4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 67325173
5-(2,2-difluoroethyl)-4-nitro-1H-pyrazole
CID 67450863
5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole
CID 89456637
4-nitro-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
CID 135342051
4-nitro-5-(3,3,3-trifluoropropyl)-1H-pyrazole
CID 146470181
5-(1,1-difluoropropyl)-4-nitro-1H-pyrazole
CID 146470215

Frequently Asked Questions

What is the IUPAC name of 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole?
The IUPAC name of 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole (CID 89457349) is 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole?
The canonical SMILES for 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1C1(F)CCC=CCC1.
What is the InChIKey of 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole?
The InChIKey is MNZWRTHXTIGPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c11-10(5-3-1-2-4-6-10)9-8(14(15)16)7-12-13-9/h1-2,7H,3-6H2,(H,12,13).
What are the key properties of 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole?
5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole has a molecular weight of 225.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluorocyclohept-4-en-1-yl)-4-nitro-1H-pyrazole is sourced from PubChem (CID 89457349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).