1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid

C12H18F3N3O3 — CID 155225349

IUPAC1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C[C@@H](Nc2cnn(C)c2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N3O.C2HF3O2/c1-8-5-9(3-4-14-8)12-10-6-11-13(2)7-10;3-2(4,5)1(6)7/h6-9,12H,3-5H2,1-2H3;(H,6,7)/t8-,9-;/m0./s1
InChIKeySVVUVODUKRRQMZ-OZZZDHQUSA-N
MW309.29 g/mol
LogP2.03
Rot. Bonds2

About 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid

1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155225349) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155225349
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C[C@@H](Nc2cnn(C)c2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H17N3O.C2HF3O2/c1-8-5-9(3-4-14-8)12-10-6-11-13(2)7-10;3-2(4,5)1(6)7/h6-9,12H,3-5H2,1-2H3;(H,6,7)/t8-,9-;/m0./s1
InChIKeySVVUVODUKRRQMZ-OZZZDHQUSA-N
XLogP2.03
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid (CID 155225349) is 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid is C[C@H]1C[C@@H](Nc2cnn(C)c2)CCO1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SVVUVODUKRRQMZ-OZZZDHQUSA-N. The full InChI is InChI=1S/C10H17N3O.C2HF3O2/c1-8-5-9(3-4-14-8)12-10-6-11-13(2)7-10;3-2(4,5)1(6)7/h6-9,12H,3-5H2,1-2H3;(H,6,7)/t8-,9-;/m0./s1.
What are the key properties of 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid?
1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 309.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155225349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).