1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine

C18H24F4N6O2 — CID 156565902

IUPAC1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine
SMILESNc1cnn(C2CCC(F)(F)CC2)c1.O=[N+]([O-])c1cnn(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C9H11F2N3O2.C9H13F2N3/c10-9(11)3-1-7(2-4-9)13-6-8(5-12-13)14(15)16;10-9(11)3-1-8(2-4-9)14-6-7(12)5-13-14/h5-7H,1-4H2;5-6,8H,1-4,12H2
InChIKeySOAITMPGXCKSIZ-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.76
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine

1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine (PubChem CID 156565902) has the molecular formula C18H24F4N6O2 and a molecular weight of 432.42 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine
PubChem CID156565902
Molecular FormulaC18H24F4N6O2
Molecular Weight432.42 g/mol
Exact Mass432.19
IUPAC Name1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine
SMILESNc1cnn(C2CCC(F)(F)CC2)c1.O=[N+]([O-])c1cnn(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C9H11F2N3O2.C9H13F2N3/c10-9(11)3-1-7(2-4-9)13-6-8(5-12-13)14(15)16;10-9(11)3-1-8(2-4-9)14-6-7(12)5-13-14/h5-7H,1-4H2;5-6,8H,1-4,12H2
InChIKeySOAITMPGXCKSIZ-UHFFFAOYSA-N
XLogP4.76
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
CID 118288763
1-[(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
CID 118288905
1-(4,4-Difluorocyclohexyl)-4-nitropyrazole
CID 124109924
1-(4,4-Difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 139434616
4,4-Difluoro-3-(4-nitropyrazol-1-yl)piperidine
CID 144894585
1-[1-(2,2-Difluoroethyl)pyrrolidin-3-yl]-4-nitropyrazole
CID 144894594
4-(4-Nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-amine
CID 156566022
4-(4-Nitropyrazol-1-yl)piperidine;4-(4-nitropyrazol-1-yl)-1-(3,3,3-trifluoropropyl)piperidine;hydrochloride
CID 156566074
1-(3,3-Difluorocyclobutyl)-4-nitropyrazole;1-(3,3-difluorocyclobutyl)pyrazol-4-amine
CID 156566092
4-Nitro-1-(2,2,2-trifluoroethyl)pyrazole;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 159593503
3-(4-Nitropyrazol-1-yl)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octane
CID 162366623
5-[2-(4-Nitropyrazol-1-yl)ethyl]-5-(2,2,2-trifluoroethyl)tetrazole
CID 169783000

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine (CID 156565902) is 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine is Nc1cnn(C2CCC(F)(F)CC2)c1.O=[N+]([O-])c1cnn(C2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine?
The InChIKey is SOAITMPGXCKSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2.C9H13F2N3/c10-9(11)3-1-7(2-4-9)13-6-8(5-12-13)14(15)16;10-9(11)3-1-8(2-4-9)14-6-7(12)5-13-14/h5-7H,1-4H2;5-6,8H,1-4,12H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine?
1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine has a molecular weight of 432.42 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine is sourced from PubChem (CID 156565902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).