5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H15F3N4O2S — CID 66591899

IUPAC5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(Cn2cc(CO)c(C(F)(F)F)n2)c1-c1csc2nc[nH]c(=O)c12
InChIInChI=1S/C19H15F3N4O2S/c1-10-3-2-4-11(5-26-6-12(7-27)16(25-26)19(20,21)22)14(10)13-8-29-18-15(13)17(28)23-9-24-18/h2-4,6,8-9,27H,5,7H2,1H3,(H,23,24,28)
InChIKeyKZYKEHVWQTUXNM-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.72
Rot. Bonds4

About 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 66591899) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID66591899
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(Cn2cc(CO)c(C(F)(F)F)n2)c1-c1csc2nc[nH]c(=O)c12
InChIInChI=1S/C19H15F3N4O2S/c1-10-3-2-4-11(5-26-6-12(7-27)16(25-26)19(20,21)22)14(10)13-8-29-18-15(13)17(28)23-9-24-18/h2-4,6,8-9,27H,5,7H2,1H3,(H,23,24,28)
InChIKeyKZYKEHVWQTUXNM-UHFFFAOYSA-N
XLogP3.72
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 66591899) is 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cccc(Cn2cc(CO)c(C(F)(F)F)n2)c1-c1csc2nc[nH]c(=O)c12.
What is the InChIKey of 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KZYKEHVWQTUXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-10-3-2-4-11(5-26-6-12(7-27)16(25-26)19(20,21)22)14(10)13-8-29-18-15(13)17(28)23-9-24-18/h2-4,6,8-9,27H,5,7H2,1H3,(H,23,24,28).
What are the key properties of 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 420.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-6-methylphenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 66591899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).