7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C19H16F3N3O2 — CID 70796893

IUPAC7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCC1OC(C2(c3ccnc4c(-c5ccc(C(F)(F)F)cc5)cnn34)CC2)O1
InChIInChI=1S/C19H16F3N3O2/c1-11-26-17(27-11)18(7-8-18)15-6-9-23-16-14(10-24-25(15)16)12-2-4-13(5-3-12)19(20,21)22/h2-6,9-11,17H,7-8H2,1H3
InChIKeyPXAXPGSDYKXRLP-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.17
Rot. Bonds3

About 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine

7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 70796893) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID70796893
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCC1OC(C2(c3ccnc4c(-c5ccc(C(F)(F)F)cc5)cnn34)CC2)O1
InChIInChI=1S/C19H16F3N3O2/c1-11-26-17(27-11)18(7-8-18)15-6-9-23-16-14(10-24-25(15)16)12-2-4-13(5-3-12)19(20,21)22/h2-6,9-11,17H,7-8H2,1H3
InChIKeyPXAXPGSDYKXRLP-UHFFFAOYSA-N
XLogP4.17
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[1-(4-methyl-1,3-dioxetan-2-yl)-1-phenoxyethyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 70796719
trans-ethyl (1R,2S)-2-phenyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]cyclopropane-1-carboxylate
CID 66963486
6-iodo-7-[(2R)-2-(4-methyl-1,3-dioxetan-2-yl)-1-phenylpropan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 70796731
(2S)-2-benzyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
CID 66963484
(2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanoic acid
CID 66963483
2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]pentanamide
CID 123873391
4-methyl-2-[1-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propan-2-yl]-1,3-oxazole
CID 70796809
2-[methyl-[2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoyl]amino]acetic acid
CID 66963894
(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 123155190
ethyl 3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964145
3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103260
ethyl 2-methyl-3-(1-methylimidazol-2-yl)-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964920

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 70796893) is 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is CC1OC(C2(c3ccnc4c(-c5ccc(C(F)(F)F)cc5)cnn34)CC2)O1.
What is the InChIKey of 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is PXAXPGSDYKXRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-11-26-17(27-11)18(7-8-18)15-6-9-23-16-14(10-24-25(15)16)12-2-4-13(5-3-12)19(20,21)22/h2-6,9-11,17H,7-8H2,1H3.
What are the key properties of 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 375.35 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-methyl-1,3-dioxetan-2-yl)cyclopropyl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 70796893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).