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

C21H20FN9O — CID 172744359

IUPAC3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nn(C)cc1-c1cnn2ccc(-c3ccc(F)c(O[C@@H](C)Cn4cnnn4)c3)nc12
InChIInChI=1S/C21H20FN9O/c1-13(10-30-12-23-27-28-30)32-20-8-15(4-5-18(20)22)19-6-7-31-21(25-19)16(9-24-31)17-11-29(3)26-14(17)2/h4-9,11-13H,10H2,1-3H3/t13-/m0/s1
InChIKeyJNEFXSMABVVACN-ZDUSSCGKSA-N
MW433.45 g/mol
LogP2.70
Rot. Bonds6

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

3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 172744359) has the molecular formula C21H20FN9O and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID172744359
Molecular FormulaC21H20FN9O
Molecular Weight433.45 g/mol
Exact Mass433.18
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nn(C)cc1-c1cnn2ccc(-c3ccc(F)c(O[C@@H](C)Cn4cnnn4)c3)nc12
InChIInChI=1S/C21H20FN9O/c1-13(10-30-12-23-27-28-30)32-20-8-15(4-5-18(20)22)19-6-7-31-21(25-19)16(9-24-31)17-11-29(3)26-14(17)2/h4-9,11-13H,10H2,1-3H3/t13-/m0/s1
InChIKeyJNEFXSMABVVACN-ZDUSSCGKSA-N
XLogP2.70
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.70
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
Mrk-409
CID 22609888
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-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 138712432

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine (CID 172744359) is 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is Cc1nn(C)cc1-c1cnn2ccc(-c3ccc(F)c(O[C@@H](C)Cn4cnnn4)c3)nc12.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is JNEFXSMABVVACN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN9O/c1-13(10-30-12-23-27-28-30)32-20-8-15(4-5-18(20)22)19-6-7-31-21(25-19)16(9-24-31)17-11-29(3)26-14(17)2/h4-9,11-13H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine?
3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 433.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 172744359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).