(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C15H22F3N3O3 — CID 127022820

IUPAC(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](O)CCN2CC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c1-15-8-11(7-14-15)6-12-13(17)4-5-16(12)9-10-2-3-10;3-2(4,5)1(6)7/h7-8,10,12-13,17H,2-6,9H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyOPJRFSFOTSZMDX-JHEYCYPBSA-N
MW349.35 g/mol
LogP1.44
Rot. Bonds4

About (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 127022820) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID127022820
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@H]2[C@H](O)CCN2CC2CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c1-15-8-11(7-14-15)6-12-13(17)4-5-16(12)9-10-2-3-10;3-2(4,5)1(6)7/h7-8,10,12-13,17H,2-6,9H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyOPJRFSFOTSZMDX-JHEYCYPBSA-N
XLogP1.44
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 127022820) is (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@H](O)CCN2CC2CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is OPJRFSFOTSZMDX-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H21N3O.C2HF3O2/c1-15-8-11(7-14-15)6-12-13(17)4-5-16(12)9-10-2-3-10;3-2(4,5)1(6)7/h7-8,10,12-13,17H,2-6,9H2,1H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).