1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C17H26N6O — CID 95780465

IUPAC1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCc1nc(C)n([C@H]2CCCN(C(=O)Cc3ccn(C(C)C)n3)C2)n1
InChIInChI=1S/C17H26N6O/c1-12(2)22-9-7-15(20-22)10-17(24)21-8-5-6-16(11-21)23-14(4)18-13(3)19-23/h7,9,12,16H,5-6,8,10-11H2,1-4H3/t16-/m0/s1
InChIKeyPXDQTYLGINFLJC-INIZCTEOSA-N
MW330.44 g/mol
LogP2.08
Rot. Bonds4

About 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 95780465) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID95780465
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCc1nc(C)n([C@H]2CCCN(C(=O)Cc3ccn(C(C)C)n3)C2)n1
InChIInChI=1S/C17H26N6O/c1-12(2)22-9-7-15(20-22)10-17(24)21-8-5-6-16(11-21)23-14(4)18-13(3)19-23/h7,9,12,16H,5-6,8,10-11H2,1-4H3/t16-/m0/s1
InChIKeyPXDQTYLGINFLJC-INIZCTEOSA-N
XLogP2.08
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 95780465) is 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is Cc1nc(C)n([C@H]2CCCN(C(=O)Cc3ccn(C(C)C)n3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is PXDQTYLGINFLJC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N6O/c1-12(2)22-9-7-15(20-22)10-17(24)21-8-5-6-16(11-21)23-14(4)18-13(3)19-23/h7,9,12,16H,5-6,8,10-11H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 330.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 95780465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).