1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole

C13H16FN5 — CID 91175042

IUPAC1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole
SMILESCCc1ncc(F)c(-n2ncc3c2C(C)(C)NC3)n1
InChIInChI=1S/C13H16FN5/c1-4-10-15-7-9(14)12(18-10)19-11-8(6-17-19)5-16-13(11,2)3/h6-7,16H,4-5H2,1-3H3
InChIKeyZJSIJVVQTGFVPR-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.70
Rot. Bonds2

About 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole

1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole (PubChem CID 91175042) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole
PubChem CID91175042
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole
SMILESCCc1ncc(F)c(-n2ncc3c2C(C)(C)NC3)n1
InChIInChI=1S/C13H16FN5/c1-4-10-15-7-9(14)12(18-10)19-11-8(6-17-19)5-16-13(11,2)3/h6-7,16H,4-5H2,1-3H3
InChIKeyZJSIJVVQTGFVPR-UHFFFAOYSA-N
XLogP1.70
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole (CID 91175042) is 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole is CCc1ncc(F)c(-n2ncc3c2C(C)(C)NC3)n1.
What is the InChIKey of 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole?
The InChIKey is ZJSIJVVQTGFVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-4-10-15-7-9(14)12(18-10)19-11-8(6-17-19)5-16-13(11,2)3/h6-7,16H,4-5H2,1-3H3.
What are the key properties of 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole?
1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole has a molecular weight of 261.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5-fluoropyrimidin-4-yl)-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 91175042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).