N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine

C10H9F2N5O2 — CID 71862860

IUPACN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccn(CC(F)F)n2)nc1
InChIInChI=1S/C10H9F2N5O2/c11-8(12)6-16-4-3-10(15-16)14-9-2-1-7(5-13-9)17(18)19/h1-5,8H,6H2,(H,13,14,15)
InChIKeyYRJFBABHLPBBBF-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.19
Rot. Bonds5

About N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine

N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine (PubChem CID 71862860) has the molecular formula C10H9F2N5O2 and a molecular weight of 269.21 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine
PubChem CID71862860
Molecular FormulaC10H9F2N5O2
Molecular Weight269.21 g/mol
Exact Mass269.07
IUPAC NameN-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2ccn(CC(F)F)n2)nc1
InChIInChI=1S/C10H9F2N5O2/c11-8(12)6-16-4-3-10(15-16)14-9-2-1-7(5-13-9)17(18)19/h1-5,8H,6H2,(H,13,14,15)
InChIKeyYRJFBABHLPBBBF-UHFFFAOYSA-N
XLogP2.19
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
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 N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine (CID 71862860) is N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(Nc2ccn(CC(F)F)n2)nc1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine?
The InChIKey is YRJFBABHLPBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O2/c11-8(12)6-16-4-3-10(15-16)14-9-2-1-7(5-13-9)17(18)19/h1-5,8H,6H2,(H,13,14,15).
What are the key properties of N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine?
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine has a molecular weight of 269.21 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyridin-2-amine is sourced from PubChem (CID 71862860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).