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

C16H21FN4O3 — CID 137018756

IUPAC3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCCCF
InChIInChI=1S/C16H21FN4O3/c1-10-14(16(23)24-8-2-5-17)15-19-13(22)9-12(21(15)20-10)11-3-6-18-7-4-11/h9,11,18H,2-8H2,1H3,(H,19,22)
InChIKeyQBSKSPJTXZWVQK-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.31
Rot. Bonds5

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

3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137018756) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID137018756
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCCCF
InChIInChI=1S/C16H21FN4O3/c1-10-14(16(23)24-8-2-5-17)15-19-13(22)9-12(21(15)20-10)11-3-6-18-7-4-11/h9,11,18H,2-8H2,1H3,(H,19,22)
InChIKeyQBSKSPJTXZWVQK-UHFFFAOYSA-N
XLogP1.31
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US10118930, Example 352
CID 137018395
US10118930, Example 458
CID 137018404
US10118930, Example 367
CID 137018439
US10118930, Example 457
CID 137018477
US10118930, Example 461
CID 137018487
US10118930, Example 429
CID 137018588
US10118930, Example 463
CID 137018607
US10118930, Example 465
CID 137018619
US10118930, Example 466
CID 137018636
US10118930, Example 454
CID 137018702
US10118930, Example 459
CID 137018703
US10118930, Example 460
CID 137025689

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137018756) is 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)OCCCF.
What is the InChIKey of 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QBSKSPJTXZWVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O3/c1-10-14(16(23)24-8-2-5-17)15-19-13(22)9-12(21(15)20-10)11-3-6-18-7-4-11/h9,11,18H,2-8H2,1H3,(H,19,22).
What are the key properties of 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 2-methyl-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137018756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).