3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride

C21H21ClF2N6O3 — CID 139326910

IUPAC3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4ccc(OC(F)F)cc4)o3)c2[nH]1
InChIInChI=1S/C21H20F2N6O3.ClH/c22-21(23)31-14-3-1-12(2-4-14)9-18-27-28-20(32-18)15-11-25-29-16(10-17(30)26-19(15)29)13-5-7-24-8-6-13;/h1-4,10-11,13,21,24H,5-9H2,(H,26,30);1H
InChIKeyWEDUIWVNBSPPMV-UHFFFAOYSA-N
MW478.89 g/mol
LogP3.15
Rot. Bonds6

About 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride

3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (PubChem CID 139326910) has the molecular formula C21H21ClF2N6O3 and a molecular weight of 478.89 g/mol. Its IUPAC name is 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID139326910
Molecular FormulaC21H21ClF2N6O3
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC Name3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCl.O=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4ccc(OC(F)F)cc4)o3)c2[nH]1
InChIInChI=1S/C21H20F2N6O3.ClH/c22-21(23)31-14-3-1-12(2-4-14)9-18-27-28-20(32-18)15-11-25-29-16(10-17(30)26-19(15)29)13-5-7-24-8-6-13;/h1-4,10-11,13,21,24H,5-9H2,(H,26,30);1H
InChIKeyWEDUIWVNBSPPMV-UHFFFAOYSA-N
XLogP3.15
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (CID 139326910) is 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is Cl.O=c1cc(C2CCNCC2)n2ncc(-c3nnc(Cc4ccc(OC(F)F)cc4)o3)c2[nH]1.
What is the InChIKey of 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The InChIKey is WEDUIWVNBSPPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3.ClH/c22-21(23)31-14-3-1-12(2-4-14)9-18-27-28-20(32-18)15-11-25-29-16(10-17(30)26-19(15)29)13-5-7-24-8-6-13;/h1-4,10-11,13,21,24H,5-9H2,(H,26,30);1H.
What are the key properties of 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride has a molecular weight of 478.89 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 139326910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).