N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C19H16F4N6O — CID 155126699

IUPACN-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H16F4N6O/c1-11(14-6-13(20)2-3-16(14)30-10-19(21,22)23)27-17-4-5-29-18(28-17)15(9-26-29)12-7-24-25-8-12/h2-9,11H,10H2,1H3,(H,24,25)(H,27,28)
InChIKeyVEFHZIFVEKGXBP-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.37
Rot. Bonds6

About N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155126699) has the molecular formula C19H16F4N6O and a molecular weight of 420.37 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155126699
Molecular FormulaC19H16F4N6O
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC NameN-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H16F4N6O/c1-11(14-6-13(20)2-3-16(14)30-10-19(21,22)23)27-17-4-5-29-18(28-17)15(9-26-29)12-7-24-25-8-12/h2-9,11H,10H2,1H3,(H,24,25)(H,27,28)
InChIKeyVEFHZIFVEKGXBP-UHFFFAOYSA-N
XLogP4.37
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 155126699) is N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3cn[nH]c3)c2n1)c1cc(F)ccc1OCC(F)(F)F.
What is the InChIKey of N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is VEFHZIFVEKGXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O/c1-11(14-6-13(20)2-3-16(14)30-10-19(21,22)23)27-17-4-5-29-18(28-17)15(9-26-29)12-7-24-25-8-12/h2-9,11H,10H2,1H3,(H,24,25)(H,27,28).
What are the key properties of N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 420.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155126699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).