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

C20H18FN9O — CID 172759492

IUPAC5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)ccc1F
InChIInChI=1S/C20H18FN9O/c1-13(10-29-12-22-26-27-29)31-19-7-14(3-4-17(19)21)18-5-6-30-20(25-18)16(9-24-30)15-8-23-28(2)11-15/h3-9,11-13H,10H2,1-2H3/t13-/m0/s1
InChIKeyLMHQNSKAQFAHSQ-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-4-yl)pyrazolo[1,5-a]pyrimidine

5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 172759492) 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-4-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-4-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID172759492
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-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)ccc1F
InChIInChI=1S/C20H18FN9O/c1-13(10-29-12-22-26-27-29)31-19-7-14(3-4-17(19)21)18-5-6-30-20(25-18)16(9-24-30)15-8-23-28(2)11-15/h3-9,11-13H,10H2,1-2H3/t13-/m0/s1
InChIKeyLMHQNSKAQFAHSQ-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
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 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-4-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-4-yl)pyrazolo[1,5-a]pyrimidine (CID 172759492) is 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-4-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-4-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-4-yl)pyrazolo[1,5-a]pyrimidine is C[C@@H](Cn1cnnn1)Oc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)ccc1F.
What is the InChIKey of 5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is LMHQNSKAQFAHSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN9O/c1-13(10-29-12-22-26-27-29)31-19-7-14(3-4-17(19)21)18-5-6-30-20(25-18)16(9-24-30)15-8-23-28(2)11-15/h3-9,11-13H,10H2,1-2H3/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-4-yl)pyrazolo[1,5-a]pyrimidine?
5-[4-fluoro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-3-(1-methylpyrazol-4-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-4-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 172759492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).