methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H20F3N3O4 — CID 172875799

IUPACmethyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)(C1COCC=C1c1c(C)nn(-c2ccccc2)c1N)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4/c1-11-15(16(23)25(24-11)12-6-4-3-5-7-12)13-8-9-29-10-14(13)18(27,17(26)28-2)19(20,21)22/h3-8,14,27H,9-10,23H2,1-2H3/t14?,18-/m0/s1
InChIKeyFDTXJUQKIUYTHR-IBYPIGCZSA-N
MW411.38 g/mol
LogP2.26
Rot. Bonds4

About methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 172875799) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID172875799
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Namemethyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)(C1COCC=C1c1c(C)nn(-c2ccccc2)c1N)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4/c1-11-15(16(23)25(24-11)12-6-4-3-5-7-12)13-8-9-29-10-14(13)18(27,17(26)28-2)19(20,21)22/h3-8,14,27H,9-10,23H2,1-2H3/t14?,18-/m0/s1
InChIKeyFDTXJUQKIUYTHR-IBYPIGCZSA-N
XLogP2.26
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

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2-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 4287677
(1S)-1-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoro-1-phenylethanol
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CID 2438814
N-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)phenyl]acetamide
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methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
CID 56693895
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[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)phenyl]-(4-aminopiperidin-1-yl)methanone;hydrochloride
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4-(4,4-dimethylcyclohexen-1-yl)-3-methyl-1-phenylpyrazol-5-amine
CID 172875793
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 172875799) is methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@@](O)(C1COCC=C1c1c(C)nn(-c2ccccc2)c1N)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is FDTXJUQKIUYTHR-IBYPIGCZSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-11-15(16(23)25(24-11)12-6-4-3-5-7-12)13-8-9-29-10-14(13)18(27,17(26)28-2)19(20,21)22/h3-8,14,27H,9-10,23H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 411.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyran-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 172875799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).