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

C16H24N6O — CID 128993946

IUPAC(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1nn(C(C)(C)C)cc1C(=O)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C16H24N6O/c1-11-12(9-22(20-11)16(2,3)4)15(23)21-8-6-5-7-13(21)14-17-10-18-19-14/h9-10,13H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyPGOMFUQTPUVSKY-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.43
Rot. Bonds2

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

(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 128993946) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID128993946
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1nn(C(C)(C)C)cc1C(=O)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C16H24N6O/c1-11-12(9-22(20-11)16(2,3)4)15(23)21-8-6-5-7-13(21)14-17-10-18-19-14/h9-10,13H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyPGOMFUQTPUVSKY-UHFFFAOYSA-N
XLogP2.43
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 136530038
(5-methyl-1-pentan-3-ylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 122135234
(3-tert-butylcyclobutyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128664958
(2,2,3,3-tetramethylcyclopropyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991556
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
(3-fluoro-4-pyridinyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128993661
(1-ethyl-6-methylpyrazolo[3,4-b]pyridin-5-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129006569
1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531
1H-indazol-7-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 84596747
quinoxalin-5-yl-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487916
2-methyl-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 129398226

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 128993946) is (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cc1nn(C(C)(C)C)cc1C(=O)N1CCCCC1c1ncn[nH]1.
What is the InChIKey of (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is PGOMFUQTPUVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-11-12(9-22(20-11)16(2,3)4)15(23)21-8-6-5-7-13(21)14-17-10-18-19-14/h9-10,13H,5-8H2,1-4H3,(H,17,18,19).
What are the key properties of (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 316.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methylpyrazol-4-yl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 128993946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).