3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol

C8H12F2N4O3 — CID 104858431

IUPAC3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol
SMILESCc1nn(C)c(NCC(F)(F)CO)c1[N+](=O)[O-]
InChIInChI=1S/C8H12F2N4O3/c1-5-6(14(16)17)7(13(2)12-5)11-3-8(9,10)4-15/h11,15H,3-4H2,1-2H3
InChIKeyDFQNPTQFWCTQBJ-UHFFFAOYSA-N
MW250.20 g/mol
LogP0.68
Rot. Bonds5

About 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol

3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 104858431) has the molecular formula C8H12F2N4O3 and a molecular weight of 250.20 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID104858431
Molecular FormulaC8H12F2N4O3
Molecular Weight250.20 g/mol
Exact Mass250.09
IUPAC Name3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol
SMILESCc1nn(C)c(NCC(F)(F)CO)c1[N+](=O)[O-]
InChIInChI=1S/C8H12F2N4O3/c1-5-6(14(16)17)7(13(2)12-5)11-3-8(9,10)4-15/h11,15H,3-4H2,1-2H3
InChIKeyDFQNPTQFWCTQBJ-UHFFFAOYSA-N
XLogP0.68
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
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 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol (CID 104858431) is 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol is Cc1nn(C)c(NCC(F)(F)CO)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is DFQNPTQFWCTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O3/c1-5-6(14(16)17)7(13(2)12-5)11-3-8(9,10)4-15/h11,15H,3-4H2,1-2H3.
What are the key properties of 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol?
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 250.20 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104858431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).