(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C20H33N7 — CID 95897717

IUPAC(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCc1c(CN2CCC[C@H](c3nnc(CN4CCCCC4)n3C)C2)cnn1C
InChIInChI=1S/C20H33N7/c1-16-18(12-21-25(16)3)14-27-11-7-8-17(13-27)20-23-22-19(24(20)2)15-26-9-5-4-6-10-26/h12,17H,4-11,13-15H2,1-3H3/t17-/m0/s1
InChIKeySJAWAHCNNNGUFH-KRWDZBQOSA-N
MW371.53 g/mol
LogP2.22
Rot. Bonds5

About (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 95897717) has the molecular formula C20H33N7 and a molecular weight of 371.53 g/mol. Its IUPAC name is (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID95897717
Molecular FormulaC20H33N7
Molecular Weight371.53 g/mol
Exact Mass371.28
IUPAC Name(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCc1c(CN2CCC[C@H](c3nnc(CN4CCCCC4)n3C)C2)cnn1C
InChIInChI=1S/C20H33N7/c1-16-18(12-21-25(16)3)14-27-11-7-8-17(13-27)20-23-22-19(24(20)2)15-26-9-5-4-6-10-26/h12,17H,4-11,13-15H2,1-3H3/t17-/m0/s1
InChIKeySJAWAHCNNNGUFH-KRWDZBQOSA-N
XLogP2.22
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-[[5-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126446187
1-[(2,5-dimethylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70752058
(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95870165
2-[[5-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl-methylamino]ethanol
CID 70724624
3-methyl-5-[[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 70749973
2-methyl-4-[[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole
CID 70731999
1-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 119068753
1-(furan-3-ylmethyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 119061305
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 95897717) is (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Cc1c(CN2CCC[C@H](c3nnc(CN4CCCCC4)n3C)C2)cnn1C.
What is the InChIKey of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is SJAWAHCNNNGUFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N7/c1-16-18(12-21-25(16)3)14-27-11-7-8-17(13-27)20-23-22-19(24(20)2)15-26-9-5-4-6-10-26/h12,17H,4-11,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 371.53 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 95897717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).