(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone

C18H20N6O2 — CID 122703637

IUPAC(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIInChI=1S/C18H20N6O2/c25-17(24-16(6-9-20-24)13-4-2-1-3-5-13)14-7-10-23(11-8-14)18(26)15-12-19-22-21-15/h1-5,9,12,14,16H,6-8,10-11H2,(H,19,21,22)
InChIKeyVMPIYMFZXCYLDZ-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.62
Rot. Bonds3

About (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone

(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone (PubChem CID 122703637) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone
PubChem CID122703637
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cn[nH]n1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIInChI=1S/C18H20N6O2/c25-17(24-16(6-9-20-24)13-4-2-1-3-5-13)14-7-10-23(11-8-14)18(26)15-12-19-22-21-15/h1-5,9,12,14,16H,6-8,10-11H2,(H,19,21,22)
InChIKeyVMPIYMFZXCYLDZ-UHFFFAOYSA-N
XLogP1.62
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone (CID 122703637) is (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone is O=C(c1cn[nH]n1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1.
What is the InChIKey of (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone?
The InChIKey is VMPIYMFZXCYLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(24-16(6-9-20-24)13-4-2-1-3-5-13)14-7-10-23(11-8-14)18(26)15-12-19-22-21-15/h1-5,9,12,14,16H,6-8,10-11H2,(H,19,21,22).
What are the key properties of (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone?
(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone has a molecular weight of 352.40 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(2H-triazole-4-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 122703637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).