5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H23N7O2 — CID 98061547

IUPAC5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc([C@H]3CCCN(C(=O)CCn4cncn4)C3)[nH]n2c(=O)c1C
InChIInChI=1S/C18H23N7O2/c1-12-13(2)21-16-8-15(22-25(16)18(12)27)14-4-3-6-23(9-14)17(26)5-7-24-11-19-10-20-24/h8,10-11,14,22H,3-7,9H2,1-2H3/t14-/m0/s1
InChIKeyOEIZQQMOWCBZHH-AWEZNQCLSA-N
MW369.43 g/mol
LogP1.03
Rot. Bonds4

About 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98061547) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98061547
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc([C@H]3CCCN(C(=O)CCn4cncn4)C3)[nH]n2c(=O)c1C
InChIInChI=1S/C18H23N7O2/c1-12-13(2)21-16-8-15(22-25(16)18(12)27)14-4-3-6-23(9-14)17(26)5-7-24-11-19-10-20-24/h8,10-11,14,22H,3-7,9H2,1-2H3/t14-/m0/s1
InChIKeyOEIZQQMOWCBZHH-AWEZNQCLSA-N
XLogP1.03
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98061547) is 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc([C@H]3CCCN(C(=O)CCn4cncn4)C3)[nH]n2c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OEIZQQMOWCBZHH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-12-13(2)21-16-8-15(22-25(16)18(12)27)14-4-3-6-23(9-14)17(26)5-7-24-11-19-10-20-24/h8,10-11,14,22H,3-7,9H2,1-2H3/t14-/m0/s1.
What are the key properties of 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 369.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[(3S)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98061547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).