[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone

C13H16F3N5O2 — CID 73355633

IUPAC[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(N)c(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)n1
InChIInChI=1S/C13H16F3N5O2/c1-20-6-8(17)10(19-20)11(22)21-12(23,13(14,15)16)7-4-2-3-5-9(7)18-21/h6-7,23H,2-5,17H2,1H3/t7-,12+/m0/s1
InChIKeyXZLVDCWPHCCGEW-JVXZTZIISA-N
MW331.30 g/mol
LogP1.26
Rot. Bonds1

About [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone

[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone (PubChem CID 73355633) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone
PubChem CID73355633
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(N)c(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)n1
InChIInChI=1S/C13H16F3N5O2/c1-20-6-8(17)10(19-20)11(22)21-12(23,13(14,15)16)7-4-2-3-5-9(7)18-21/h6-7,23H,2-5,17H2,1H3/t7-,12+/m0/s1
InChIKeyXZLVDCWPHCCGEW-JVXZTZIISA-N
XLogP1.26
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone (CID 73355633) is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone is Cn1cc(N)c(C(=O)N2N=C3CCCC[C@@H]3[C@@]2(O)C(F)(F)F)n1.
What is the InChIKey of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone?
The InChIKey is XZLVDCWPHCCGEW-JVXZTZIISA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-20-6-8(17)10(19-20)11(22)21-12(23,13(14,15)16)7-4-2-3-5-9(7)18-21/h6-7,23H,2-5,17H2,1H3/t7-,12+/m0/s1.
What are the key properties of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone?
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone has a molecular weight of 331.30 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 73355633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).