2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol

C12H9ClF3N5O — CID 137032547

IUPAC2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCc1nc(Cl)nc2cn(-c3cnn(CC(F)(F)F)c3)c(O)c12
InChIInChI=1S/C12H9ClF3N5O/c1-6-9-8(19-11(13)18-6)4-21(10(9)22)7-2-17-20(3-7)5-12(14,15)16/h2-4,22H,5H2,1H3
InChIKeyGRFDAHWOHWDCMA-UHFFFAOYSA-N
MW331.69 g/mol
LogP2.85
Rot. Bonds2

About 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol

2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 137032547) has the molecular formula C12H9ClF3N5O and a molecular weight of 331.69 g/mol. Its IUPAC name is 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID137032547
Molecular FormulaC12H9ClF3N5O
Molecular Weight331.69 g/mol
Exact Mass331.04
IUPAC Name2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCc1nc(Cl)nc2cn(-c3cnn(CC(F)(F)F)c3)c(O)c12
InChIInChI=1S/C12H9ClF3N5O/c1-6-9-8(19-11(13)18-6)4-21(10(9)22)7-2-17-20(3-7)5-12(14,15)16/h2-4,22H,5H2,1H3
InChIKeyGRFDAHWOHWDCMA-UHFFFAOYSA-N
XLogP2.85
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Ethylpiperazin-1-yl)-6-(1-ethylpyrazol-4-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155541331
6-(1-Ethylpyrazol-4-yl)-2-(4-methylpiperazin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155549071
2-(Dimethylamino)-6-(1-ethylpyrazol-4-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155549434
2-(Dimethylamino)-6-(1-pyridin-4-ylethyl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155562230
6-(1-Ethylpyrazol-4-yl)-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol
CID 155563478
6-(1-Ethylpyrazol-4-yl)-2-(4-methylpiperidin-1-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155566673
2-Amino-6-(1-ethylpyrazol-4-yl)pyrrolo[3,4-d]pyrimidin-5-ol
CID 155567640
6-[2-Methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]pyrrolo[3,4-b]pyridin-5-ol
CID 137248557
2-(2,6-Difluorophenyl)-6-(3,5-dimethoxy-2-methylhexa-2,4-dienyl)-4-[(1-methylpyrazol-4-yl)amino]pyrrolo[3,4-d]pyrimidin-5-ol
CID 137036954
2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)amino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
CID 137047083
7-Methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
CID 137078294
6-[[2-Fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]pyrrolo[3,4-d]pyrimidin-5-ol
CID 137128637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol (CID 137032547) is 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol is Cc1nc(Cl)nc2cn(-c3cnn(CC(F)(F)F)c3)c(O)c12.
What is the InChIKey of 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is GRFDAHWOHWDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O/c1-6-9-8(19-11(13)18-6)4-21(10(9)22)7-2-17-20(3-7)5-12(14,15)16/h2-4,22H,5H2,1H3.
What are the key properties of 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol?
2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 331.69 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 137032547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).