(2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C18H20N6O — CID 53192173

IUPAC(2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCn1nccc1C(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H20N6O/c1-23-15(9-10-19-23)18(25)24-11-5-8-14(12-24)17-20-16(21-22-17)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,20,21,22)
InChIKeyVDHXCWMRPWKXSM-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.22
Rot. Bonds3

About (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53192173) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID53192173
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCn1nccc1C(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H20N6O/c1-23-15(9-10-19-23)18(25)24-11-5-8-14(12-24)17-20-16(21-22-17)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,20,21,22)
InChIKeyVDHXCWMRPWKXSM-UHFFFAOYSA-N
XLogP2.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 53192173) is (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cn1nccc1C(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is VDHXCWMRPWKXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-23-15(9-10-19-23)18(25)24-11-5-8-14(12-24)17-20-16(21-22-17)13-6-3-2-4-7-13/h2-4,6-7,9-10,14H,5,8,11-12H2,1H3,(H,20,21,22).
What are the key properties of (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).