5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine

C20H18FN9O — CID 172739789

IUPAC5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccn3ncc(-c4ccn(C)n4)c3n2)ccc1F
InChIInChI=1S/C20H18FN9O/c1-13(11-29-12-22-26-27-29)31-19-9-14(3-4-16(19)21)17-6-8-30-20(24-17)15(10-23-30)18-5-7-28(2)25-18/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyIYBXVWWWTQCDOT-ZDUSSCGKSA-N
MW419.42 g/mol
LogP2.39
Rot. Bonds6

About 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine

5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 172739789) has the molecular formula C20H18FN9O and a molecular weight of 419.42 g/mol. Its IUPAC name is 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID172739789
Molecular FormulaC20H18FN9O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccn3ncc(-c4ccn(C)n4)c3n2)ccc1F
InChIInChI=1S/C20H18FN9O/c1-13(11-29-12-22-26-27-29)31-19-9-14(3-4-16(19)21)17-6-8-30-20(24-17)15(10-23-30)18-5-7-28(2)25-18/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyIYBXVWWWTQCDOT-ZDUSSCGKSA-N
XLogP2.39
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Dorsomorphin
CID 11524144
7-(1,1-Dimethylethyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-1,2,4-triazolo(4,3-b)pyridazine
CID 9908684
Mak-683
CID 121412508
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
4-[2-[4-(3-Pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329453
Methyl substituted pyrazole, 27
CID 23648674
3-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine
CID 5329452
Methyl substituted pyrazole, 28
CID 23648676
US10399985, Example 36
CID 118288233
US10399985, Example 45
CID 122693993
7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)-3-phenylpyrazolo[1,5-d][1,2,4]triazine
CID 9865768
3,7-bis(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3-yl)methoxy)pyrazolo[1,5-d][1,2,4]triazine
CID 9888315

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine (CID 172739789) is 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine is C[C@@H](Cn1cnnn1)Oc1cc(-c2ccn3ncc(-c4ccn(C)n4)c3n2)ccc1F.
What is the InChIKey of 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is IYBXVWWWTQCDOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN9O/c1-13(11-29-12-22-26-27-29)31-19-9-14(3-4-16(19)21)17-6-8-30-20(24-17)15(10-23-30)18-5-7-28(2)25-18/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine?
5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 419.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 172739789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).