4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine

C9H7ClF2N4O2 — CID 146451145

IUPAC4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
SMILESNc1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C9H7ClF2N4O2/c10-4-1-2-5(16(17)18)8-7(4)9(13)14-15(8)3-6(11)12/h1-2,6H,3H2,(H2,13,14)
InChIKeyQSVBVBFCFAOLAG-UHFFFAOYSA-N
MW276.63 g/mol
LogP2.45
Rot. Bonds3

About 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine

4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine (PubChem CID 146451145) has the molecular formula C9H7ClF2N4O2 and a molecular weight of 276.63 g/mol. Its IUPAC name is 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine.

Molecular Properties

Compound Name4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
PubChem CID146451145
Molecular FormulaC9H7ClF2N4O2
Molecular Weight276.63 g/mol
Exact Mass276.02
IUPAC Name4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
SMILESNc1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12
InChIInChI=1S/C9H7ClF2N4O2/c10-4-1-2-5(16(17)18)8-7(4)9(13)14-15(8)3-6(11)12/h1-2,6H,3H2,(H2,13,14)
InChIKeyQSVBVBFCFAOLAG-UHFFFAOYSA-N
XLogP2.45
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.63
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine?
The IUPAC name of 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine (CID 146451145) is 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine.
What is the SMILES notation for 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine?
The canonical SMILES for 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine is Nc1nn(CC(F)F)c2c([N+](=O)[O-])ccc(Cl)c12.
What is the InChIKey of 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine?
The InChIKey is QSVBVBFCFAOLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N4O2/c10-4-1-2-5(16(17)18)8-7(4)9(13)14-15(8)3-6(11)12/h1-2,6H,3H2,(H2,13,14).
What are the key properties of 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine?
4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine has a molecular weight of 276.63 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine is sourced from PubChem (CID 146451145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).