1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine

C21H28N6 — CID 50961421

IUPAC1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCc1ccc(-n2cc(CN3CCC(Cc4nncn4C)CC3)cn2)cc1C
InChIInChI=1S/C21H28N6/c1-16-4-5-20(10-17(16)2)27-14-19(12-23-27)13-26-8-6-18(7-9-26)11-21-24-22-15-25(21)3/h4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3
InChIKeyZEGKTYYVPLCOQW-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.07
Rot. Bonds5

About 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine

1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine (PubChem CID 50961421) has the molecular formula C21H28N6 and a molecular weight of 364.50 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine.

Molecular Properties

Compound Name1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
PubChem CID50961421
Molecular FormulaC21H28N6
Molecular Weight364.50 g/mol
Exact Mass364.24
IUPAC Name1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
SMILESCc1ccc(-n2cc(CN3CCC(Cc4nncn4C)CC3)cn2)cc1C
InChIInChI=1S/C21H28N6/c1-16-4-5-20(10-17(16)2)27-14-19(12-23-27)13-26-8-6-18(7-9-26)11-21-24-22-15-25(21)3/h4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3
InChIKeyZEGKTYYVPLCOQW-UHFFFAOYSA-N
XLogP3.07
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine with MolForge

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Related Compounds

4-benzyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 136580193
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
3-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56746476
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 112733969
1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 70718993
4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
CID 110170320
1-[[1-(4-bromo-3-methylphenyl)pyrazol-4-yl]methyl]piperazine
CID 84610406
(4S,9aR)-4-cyclopropyl-8-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918299
(3S)-3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 95206158
3-amino-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56713964
2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
CID 50968839
2-chloro-6-methoxy-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
CID 50958934

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The IUPAC name of 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine (CID 50961421) is 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine.
What is the SMILES notation for 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The canonical SMILES for 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine is Cc1ccc(-n2cc(CN3CCC(Cc4nncn4C)CC3)cn2)cc1C.
What is the InChIKey of 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
The InChIKey is ZEGKTYYVPLCOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6/c1-16-4-5-20(10-17(16)2)27-14-19(12-23-27)13-26-8-6-18(7-9-26)11-21-24-22-15-25(21)3/h4-5,10,12,14-15,18H,6-9,11,13H2,1-3H3.
What are the key properties of 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine?
1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine has a molecular weight of 364.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine is sourced from PubChem (CID 50961421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).