2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol

C14H20F3N3O5 — CID 102281838

IUPAC2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc(C(C)(O)C(F)(F)F)c1N
InChIInChI=1S/C14H20F3N3O5/c1-12(2)24-8-7(5-21)23-11(9(8)25-12)20-10(18)6(4-19-20)13(3,22)14(15,16)17/h4,7-9,11,21-22H,5,18H2,1-3H3/t7-,8-,9-,11-,13?/m1/s1
InChIKeyKHRPBYQQBPCFCB-TYAXRXOFSA-N
MW367.32 g/mol
LogP0.64
Rot. Bonds3

About 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol

2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 102281838) has the molecular formula C14H20F3N3O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID102281838
Molecular FormulaC14H20F3N3O5
Molecular Weight367.32 g/mol
Exact Mass367.14
IUPAC Name2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc(C(C)(O)C(F)(F)F)c1N
InChIInChI=1S/C14H20F3N3O5/c1-12(2)24-8-7(5-21)23-11(9(8)25-12)20-10(18)6(4-19-20)13(3,22)14(15,16)17/h4,7-9,11,21-22H,5,18H2,1-3H3/t7-,8-,9-,11-,13?/m1/s1
InChIKeyKHRPBYQQBPCFCB-TYAXRXOFSA-N
XLogP0.64
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol (CID 102281838) is 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc(C(C)(O)C(F)(F)F)c1N.
What is the InChIKey of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KHRPBYQQBPCFCB-TYAXRXOFSA-N. The full InChI is InChI=1S/C14H20F3N3O5/c1-12(2)24-8-7(5-21)23-11(9(8)25-12)20-10(18)6(4-19-20)13(3,22)14(15,16)17/h4,7-9,11,21-22H,5,18H2,1-3H3/t7-,8-,9-,11-,13?/m1/s1.
What are the key properties of 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol?
2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 367.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-aminopyrazol-4-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 102281838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).