2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H20F2N4O3 — CID 137018487

IUPAC2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCC(C)(F)F
InChIInChI=1S/C16H20F2N4O3/c1-9-13(15(24)25-8-16(2,17)18)14-20-12(23)7-11(22(14)21-9)10-3-5-19-6-4-10/h7,10,19H,3-6,8H2,1-2H3,(H,20,23)
InChIKeyWGNMMVPUZWDTLQ-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.61
Rot. Bonds4

About 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018487) has the molecular formula C16H20F2N4O3 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018487
Molecular FormulaC16H20F2N4O3
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCC(C)(F)F
InChIInChI=1S/C16H20F2N4O3/c1-9-13(15(24)25-8-16(2,17)18)14-20-12(23)7-11(22(14)21-9)10-3-5-19-6-4-10/h7,10,19H,3-6,8H2,1-2H3,(H,20,23)
InChIKeyWGNMMVPUZWDTLQ-UHFFFAOYSA-N
XLogP1.61
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018487) is 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCC(C)(F)F.
What is the InChIKey of 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is WGNMMVPUZWDTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O3/c1-9-13(15(24)25-8-16(2,17)18)14-20-12(23)7-11(22(14)21-9)10-3-5-19-6-4-10/h7,10,19H,3-6,8H2,1-2H3,(H,20,23).
What are the key properties of 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).