N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide

C21H16F3N5O2 — CID 136928066

IUPACN-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1c(-c2ccc(O)cc2)nn2c1NCCC2c1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)20(31)27-16-4-2-1-3-14(16)17-9-10-26-19-15(11-25)18(28-29(17)19)12-5-7-13(30)8-6-12/h1-8,17,26,30H,9-10H2,(H,27,31)
InChIKeyBGNOBANHWYYXFM-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.03
Rot. Bonds3

About N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide

N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 136928066) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID136928066
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC NameN-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESN#Cc1c(-c2ccc(O)cc2)nn2c1NCCC2c1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C21H16F3N5O2/c22-21(23,24)20(31)27-16-4-2-1-3-14(16)17-9-10-26-19-15(11-25)18(28-29(17)19)12-5-7-13(30)8-6-12/h1-8,17,26,30H,9-10H2,(H,27,31)
InChIKeyBGNOBANHWYYXFM-UHFFFAOYSA-N
XLogP4.03
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide (CID 136928066) is N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide is N#Cc1c(-c2ccc(O)cc2)nn2c1NCCC2c1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is BGNOBANHWYYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c22-21(23,24)20(31)27-16-4-2-1-3-14(16)17-9-10-26-19-15(11-25)18(28-29(17)19)12-5-7-13(30)8-6-12/h1-8,17,26,30H,9-10H2,(H,27,31).
What are the key properties of N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 427.39 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-cyano-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 136928066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).