2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine

C9H9F2N7O2 — CID 71978652

IUPAC2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccn(CC(F)F)n2)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N7O2/c10-6(11)4-17-2-1-7(16-17)14-9-13-3-5(18(19)20)8(12)15-9/h1-3,6H,4H2,(H3,12,13,14,15,16)
InChIKeyLTBKDDDDQZJJPI-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.17
Rot. Bonds5

About 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine

2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 71978652) has the molecular formula C9H9F2N7O2 and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID71978652
Molecular FormulaC9H9F2N7O2
Molecular Weight285.21 g/mol
Exact Mass285.08
IUPAC Name2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccn(CC(F)F)n2)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9F2N7O2/c10-6(11)4-17-2-1-7(16-17)14-9-13-3-5(18(19)20)8(12)15-9/h1-3,6H,4H2,(H3,12,13,14,15,16)
InChIKeyLTBKDDDDQZJJPI-UHFFFAOYSA-N
XLogP1.17
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-Nitro-(1,2,4)triazolo(1,5-A)pyrimidin-2-ylamine
CID 601879
4-nitro-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 11724258
6-Nitropyrazolo[1,5-a]pyrimidine
CID 289981
3-Nitropyrazolo[1,5-a]pyrimidine
CID 687127
2-Trifluoromethyl-6-nitro-1,2,4-triazolo[1,5-a]pyrimidine
CID 14270102
N-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazin-3-amine
CID 11367757
7-Amino-6-nitro[1,2,4]triazolo[1,5-a]pyrimidine
CID 129873797
5-nitro-2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidine
CID 68157326
5-(3-Fluoropyrrolidin-1-yl)-3-nitropyrazolo[1,5-a]pyrimidine
CID 154969225
2-N-[2-(2,2-difluoroethyl)pyrazol-3-yl]pyrimidine-2,4-diamine
CID 167426093
N-(2-fluoroethyl)-3-nitropyrazolo[1,5-a]pyrimidin-5-amine
CID 169086675
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-amine
CID 171614260

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine (CID 71978652) is 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine is Nc1nc(Nc2ccn(CC(F)F)n2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is LTBKDDDDQZJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N7O2/c10-6(11)4-17-2-1-7(16-17)14-9-13-3-5(18(19)20)8(12)15-9/h1-3,6H,4H2,(H3,12,13,14,15,16).
What are the key properties of 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine?
2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 285.21 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 71978652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).