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

C16H16F3N5OS — CID 137018631

IUPAC3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1sc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)nc1C(F)(F)F
InChIInChI=1S/C16H16F3N5OS/c1-8-13(16(17,18)19)23-15(26-8)10-7-21-24-11(6-12(25)22-14(10)24)9-2-4-20-5-3-9/h6-7,9,20H,2-5H2,1H3,(H,22,25)
InChIKeyKGGJUNJOCOZIPN-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.94
Rot. Bonds2

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

3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018631) has the molecular formula C16H16F3N5OS and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018631
Molecular FormulaC16H16F3N5OS
Molecular Weight383.40 g/mol
Exact Mass383.10
IUPAC Name3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCc1sc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)nc1C(F)(F)F
InChIInChI=1S/C16H16F3N5OS/c1-8-13(16(17,18)19)23-15(26-8)10-7-21-24-11(6-12(25)22-14(10)24)9-2-4-20-5-3-9/h6-7,9,20H,2-5H2,1H3,(H,22,25)
InChIKeyKGGJUNJOCOZIPN-UHFFFAOYSA-N
XLogP2.94
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018631) is 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is Cc1sc(-c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)nc1C(F)(F)F.
What is the InChIKey of 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is KGGJUNJOCOZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5OS/c1-8-13(16(17,18)19)23-15(26-8)10-7-21-24-11(6-12(25)22-14(10)24)9-2-4-20-5-3-9/h6-7,9,20H,2-5H2,1H3,(H,22,25).
What are the key properties of 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 383.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).