(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C23H30N6O — CID 86935527

IUPAC(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCCC(c2nncn2C(C)C)C1
InChIInChI=1S/C23H30N6O/c1-16(2)28-15-24-25-22(28)20-11-8-12-27(14-20)23(30)21-17(3)26-29(18(21)4)13-19-9-6-5-7-10-19/h5-7,9-10,15-16,20H,8,11-14H2,1-4H3
InChIKeyXCOLFDSHUVQLBJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.74
Rot. Bonds5

About (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 86935527) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID86935527
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCCC(c2nncn2C(C)C)C1
InChIInChI=1S/C23H30N6O/c1-16(2)28-15-24-25-22(28)20-11-8-12-27(14-20)23(30)21-17(3)26-29(18(21)4)13-19-9-6-5-7-10-19/h5-7,9-10,15-16,20H,8,11-14H2,1-4H3
InChIKeyXCOLFDSHUVQLBJ-UHFFFAOYSA-N
XLogP3.74
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55885180
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
(3R)-1-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 95900961
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 56810648
2-methyl-6-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 124606695
1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192805
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56544545
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
(2,5-difluorophenyl)-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97019126
(1-benzylpyrazol-4-yl)-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51937170
[(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 124682152
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694905

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 86935527) is (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCCC(c2nncn2C(C)C)C1.
What is the InChIKey of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is XCOLFDSHUVQLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-16(2)28-15-24-25-22(28)20-11-8-12-27(14-20)23(30)21-17(3)26-29(18(21)4)13-19-9-6-5-7-10-19/h5-7,9-10,15-16,20H,8,11-14H2,1-4H3.
What are the key properties of (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 406.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3,5-dimethylpyrazol-4-yl)-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 86935527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).