methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate

C22H20F3N3O4 — CID 144603727

IUPACmethyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C(F)(F)F)ccc(-n2cc(N)cn2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C22H20F3N3O4/c1-31-21(30)20(29)19-15(22(23,24)25)5-6-16(28-11-14(26)10-27-28)18(19)13-4-7-17-12(9-13)3-2-8-32-17/h4-7,9-11,20,29H,2-3,8,26H2,1H3
InChIKeyGVQZZGQPUPTQSZ-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.67
Rot. Bonds4

About methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate

methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate (PubChem CID 144603727) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
PubChem CID144603727
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Namemethyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C(F)(F)F)ccc(-n2cc(N)cn2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C22H20F3N3O4/c1-31-21(30)20(29)19-15(22(23,24)25)5-6-16(28-11-14(26)10-27-28)18(19)13-4-7-17-12(9-13)3-2-8-32-17/h4-7,9-11,20,29H,2-3,8,26H2,1H3
InChIKeyGVQZZGQPUPTQSZ-UHFFFAOYSA-N
XLogP3.67
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate (CID 144603727) is methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate is COC(=O)C(O)c1c(C(F)(F)F)ccc(-n2cc(N)cn2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The InChIKey is GVQZZGQPUPTQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-31-21(30)20(29)19-15(22(23,24)25)5-6-16(28-11-14(26)10-27-28)18(19)13-4-7-17-12(9-13)3-2-8-32-17/h4-7,9-11,20,29H,2-3,8,26H2,1H3.
What are the key properties of methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate has a molecular weight of 447.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-aminopyrazol-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 144603727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).