3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H25FN4O5 — CID 145075510

IUPAC3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCCCF)cnn23)CC1
InChIInChI=1S/C19H25FN4O5/c1-12(2)29-19(27)23-7-4-13(5-8-23)15-10-16(25)22-17-14(11-21-24(15)17)18(26)28-9-3-6-20/h10-13H,3-9H2,1-2H3,(H,22,25)
InChIKeyQOUPKWGRTHPUJL-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.26
Rot. Bonds6

About 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 145075510) has the molecular formula C19H25FN4O5 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID145075510
Molecular FormulaC19H25FN4O5
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Name3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCCCF)cnn23)CC1
InChIInChI=1S/C19H25FN4O5/c1-12(2)29-19(27)23-7-4-13(5-8-23)15-10-16(25)22-17-14(11-21-24(15)17)18(26)28-9-3-6-20/h10-13H,3-9H2,1-2H3,(H,22,25)
InChIKeyQOUPKWGRTHPUJL-UHFFFAOYSA-N
XLogP2.26
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 145075510) is 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)OCCCF)cnn23)CC1.
What is the InChIKey of 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QOUPKWGRTHPUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O5/c1-12(2)29-19(27)23-7-4-13(5-8-23)15-10-16(25)22-17-14(11-21-24(15)17)18(26)28-9-3-6-20/h10-13H,3-9H2,1-2H3,(H,22,25).
What are the key properties of 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 5-oxo-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 145075510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).