(1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone

C20H25N7O — CID 46994247

IUPAC(1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(-c4ccccn4)nn3)CC2)n(C)n1
InChIInChI=1S/C20H25N7O/c1-14(2)17-12-19(25(3)23-17)20(28)26-10-7-15(8-11-26)27-13-18(22-24-27)16-6-4-5-9-21-16/h4-6,9,12-15H,7-8,10-11H2,1-3H3
InChIKeyMKGQTQNNPKQZNH-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.67
Rot. Bonds4

About (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone

(1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46994247) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone
PubChem CID46994247
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCC(n3cc(-c4ccccn4)nn3)CC2)n(C)n1
InChIInChI=1S/C20H25N7O/c1-14(2)17-12-19(25(3)23-17)20(28)26-10-7-15(8-11-26)27-13-18(22-24-27)16-6-4-5-9-21-16/h4-6,9,12-15H,7-8,10-11H2,1-3H3
InChIKeyMKGQTQNNPKQZNH-UHFFFAOYSA-N
XLogP2.67
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone (CID 46994247) is (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone is CC(C)c1cc(C(=O)N2CCC(n3cc(-c4ccccn4)nn3)CC2)n(C)n1.
What is the InChIKey of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is MKGQTQNNPKQZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-14(2)17-12-19(25(3)23-17)20(28)26-10-7-15(8-11-26)27-13-18(22-24-27)16-6-4-5-9-21-16/h4-6,9,12-15H,7-8,10-11H2,1-3H3.
What are the key properties of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone?
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 379.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[4-(4-pyridin-2-yltriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46994247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).