4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C14H12F5N5 — CID 57478028

IUPAC4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C(F)(F)F
InChIInChI=1S/C14H12F5N5/c15-11(16)2-1-10(14(17,18)19)24-6-8(5-23-24)12-9-3-4-20-13(9)22-7-21-12/h3-7,10-11H,1-2H2,(H,20,21,22)
InChIKeyDMOZHMXGHWZXMO-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.97
Rot. Bonds5

About 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 57478028) has the molecular formula C14H12F5N5 and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID57478028
Molecular FormulaC14H12F5N5
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Name4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C(F)(F)F
InChIInChI=1S/C14H12F5N5/c15-11(16)2-1-10(14(17,18)19)24-6-8(5-23-24)12-9-3-4-20-13(9)22-7-21-12/h3-7,10-11H,1-2H2,(H,20,21,22)
InChIKeyDMOZHMXGHWZXMO-UHFFFAOYSA-N
XLogP3.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 57478028) is 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is FC(F)CCC(n1cc(-c2ncnc3[nH]ccc23)cn1)C(F)(F)F.
What is the InChIKey of 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is DMOZHMXGHWZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N5/c15-11(16)2-1-10(14(17,18)19)24-6-8(5-23-24)12-9-3-4-20-13(9)22-7-21-12/h3-7,10-11H,1-2H2,(H,20,21,22).
What are the key properties of 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 345.28 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 57478028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).