3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol

C18H21FN4O — CID 3231330

IUPAC3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
SMILESCCc1nn2c(NCCCO)cc(C)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O/c1-3-15-17(13-5-7-14(19)8-6-13)18-21-12(2)11-16(23(18)22-15)20-9-4-10-24/h5-8,11,20,24H,3-4,9-10H2,1-2H3
InChIKeyTYVAYYOUOVONTA-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.20
Rot. Bonds6

About 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol

3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol (PubChem CID 3231330) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
PubChem CID3231330
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol
SMILESCCc1nn2c(NCCCO)cc(C)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O/c1-3-15-17(13-5-7-14(19)8-6-13)18-21-12(2)11-16(23(18)22-15)20-9-4-10-24/h5-8,11,20,24H,3-4,9-10H2,1-2H3
InChIKeyTYVAYYOUOVONTA-UHFFFAOYSA-N
XLogP3.20
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol (CID 3231330) is 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol is CCc1nn2c(NCCCO)cc(C)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
The InChIKey is TYVAYYOUOVONTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-3-15-17(13-5-7-14(19)8-6-13)18-21-12(2)11-16(23(18)22-15)20-9-4-10-24/h5-8,11,20,24H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol?
3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol has a molecular weight of 328.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-1-ol is sourced from PubChem (CID 3231330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).