tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C25H27FN6O4 — CID 137025933

IUPACtert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1-c1nnc(-c2ccccc2F)o1
InChIInChI=1S/C25H27FN6O4/c1-14-20(23-29-28-22(35-23)16-7-5-6-8-17(16)26)21-27-19(33)13-18(32(21)30-14)15-9-11-31(12-10-15)24(34)36-25(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,27,33)
InChIKeyNVCIBNOCWFTGOQ-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025933) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025933
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1-c1nnc(-c2ccccc2F)o1
InChIInChI=1S/C25H27FN6O4/c1-14-20(23-29-28-22(35-23)16-7-5-6-8-17(16)26)21-27-19(33)13-18(32(21)30-14)15-9-11-31(12-10-15)24(34)36-25(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,27,33)
InChIKeyNVCIBNOCWFTGOQ-UHFFFAOYSA-N
XLogP4.30
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[5-Methyl-4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)-6-azaspiro[2.5]octane-6-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049352
methyl 2-({4-[2-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]-4-oxobutanoyl}amino)benzoate
CID 46282387
[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamic acid
CID 69767801
[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamic acid
CID 69767812
tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018195
7-piperidin-4-yl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018377
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018469
3-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018479
tert-butyl 4-[3-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018537
7-piperidin-4-yl-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018561
tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018626
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025933) is tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1-c1nnc(-c2ccccc2F)o1.
What is the InChIKey of tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is NVCIBNOCWFTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-14-20(23-29-28-22(35-23)16-7-5-6-8-17(16)26)21-27-19(33)13-18(32(21)30-14)15-9-11-31(12-10-15)24(34)36-25(2,3)4/h5-8,13,15H,9-12H2,1-4H3,(H,27,33).
What are the key properties of tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).