3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C17H18ClN5OS — CID 137018617

IUPAC3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(C4(Cl)CC4)cs3)c2[nH]1
InChIInChI=1S/C17H18ClN5OS/c18-17(3-4-17)13-9-25-16(21-13)11-8-20-23-12(7-14(24)22-15(11)23)10-1-5-19-6-2-10/h7-10,19H,1-6H2,(H,22,24)
InChIKeyQSXHRDPCLLRCLS-UHFFFAOYSA-N
MW375.89 g/mol
LogP2.84
Rot. Bonds3

About 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018617) has the molecular formula C17H18ClN5OS and a molecular weight of 375.89 g/mol. Its IUPAC name is 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018617
Molecular FormulaC17H18ClN5OS
Molecular Weight375.89 g/mol
Exact Mass375.09
IUPAC Name3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=c1cc(C2CCNCC2)n2ncc(-c3nc(C4(Cl)CC4)cs3)c2[nH]1
InChIInChI=1S/C17H18ClN5OS/c18-17(3-4-17)13-9-25-16(21-13)11-8-20-23-12(7-14(24)22-15(11)23)10-1-5-19-6-2-10/h7-10,19H,1-6H2,(H,22,24)
InChIKeyQSXHRDPCLLRCLS-UHFFFAOYSA-N
XLogP2.84
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018617) is 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=c1cc(C2CCNCC2)n2ncc(-c3nc(C4(Cl)CC4)cs3)c2[nH]1.
What is the InChIKey of 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is QSXHRDPCLLRCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5OS/c18-17(3-4-17)13-9-25-16(21-13)11-8-20-23-12(7-14(24)22-15(11)23)10-1-5-19-6-2-10/h7-10,19H,1-6H2,(H,22,24).
What are the key properties of 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 375.89 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).