(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H16F2N6O3 — CID 16729631

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ncc2cc([N+](=O)[O-])ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N6O3/c1-12(26-18-5-3-15(27(29)30)6-13(18)8-23-26)19(28,9-25-11-22-10-24-25)16-4-2-14(20)7-17(16)21/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKeyKAOLPGZZFGPXOY-CWTRNNRKSA-N
MW414.37 g/mol
LogP2.96
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 16729631) has the molecular formula C19H16F2N6O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID16729631
Molecular FormulaC19H16F2N6O3
Molecular Weight414.37 g/mol
Exact Mass414.13
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ncc2cc([N+](=O)[O-])ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16F2N6O3/c1-12(26-18-5-3-15(27(29)30)6-13(18)8-23-26)19(28,9-25-11-22-10-24-25)16-4-2-14(20)7-17(16)21/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKeyKAOLPGZZFGPXOY-CWTRNNRKSA-N
XLogP2.96
TPSA111.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 16729631) is (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ncc2cc([N+](=O)[O-])ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is KAOLPGZZFGPXOY-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H16F2N6O3/c1-12(26-18-5-3-15(27(29)30)6-13(18)8-23-26)19(28,9-25-11-22-10-24-25)16-4-2-14(20)7-17(16)21/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 414.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 16729631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).