2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

C18H18F3N5O2 — CID 139465734

IUPAC2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(C)c2)n1
InChIInChI=1S/C18H18F3N5O2/c1-10-3-4-12(17(28,9-27)18(19,20)21)5-13(10)14-7-23-16(22)15(25-14)11-6-24-26(2)8-11/h3-8,27-28H,9H2,1-2H3,(H2,22,23)
InChIKeyGINLJKOGCIZHQI-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol

2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 139465734) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID139465734
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(C)c2)n1
InChIInChI=1S/C18H18F3N5O2/c1-10-3-4-12(17(28,9-27)18(19,20)21)5-13(10)14-7-23-16(22)15(25-14)11-6-24-26(2)8-11/h3-8,27-28H,9H2,1-2H3,(H2,22,23)
InChIKeyGINLJKOGCIZHQI-UHFFFAOYSA-N
XLogP2.18
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 138562342
US10738057, Example 2
CID 138562529
US10738057, Example 112
CID 138562650
US10738057, Example 3
CID 138562702
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US10738057, Example 25
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US10738057, Example 50
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US10738057, Example 38
CID 138619336

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol (CID 139465734) is 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is Cc1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(-c2cnn(C)c2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is GINLJKOGCIZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10-3-4-12(17(28,9-27)18(19,20)21)5-13(10)14-7-23-16(22)15(25-14)11-6-24-26(2)8-11/h3-8,27-28H,9H2,1-2H3,(H2,22,23).
What are the key properties of 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol?
2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 393.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 139465734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).