3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C22H28N6 — CID 129481853

IUPAC3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCc1ccc(CN2CCC[C@H](c3nnc4n3CCC4)C2)c(-c2cnn(C)c2)c1
InChIInChI=1S/C22H28N6/c1-16-7-8-17(20(11-16)19-12-23-26(2)13-19)14-27-9-3-5-18(15-27)22-25-24-21-6-4-10-28(21)22/h7-8,11-13,18H,3-6,9-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeyMWJVMNHRZUUQIK-SFHVURJKSA-N
MW376.51 g/mol
LogP3.31
Rot. Bonds4

About 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 129481853) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID129481853
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCc1ccc(CN2CCC[C@H](c3nnc4n3CCC4)C2)c(-c2cnn(C)c2)c1
InChIInChI=1S/C22H28N6/c1-16-7-8-17(20(11-16)19-12-23-26(2)13-19)14-27-9-3-5-18(15-27)22-25-24-21-6-4-10-28(21)22/h7-8,11-13,18H,3-6,9-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeyMWJVMNHRZUUQIK-SFHVURJKSA-N
XLogP3.31
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 129481853) is 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is Cc1ccc(CN2CCC[C@H](c3nnc4n3CCC4)C2)c(-c2cnn(C)c2)c1.
What is the InChIKey of 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is MWJVMNHRZUUQIK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6/c1-16-7-8-17(20(11-16)19-12-23-26(2)13-19)14-27-9-3-5-18(15-27)22-25-24-21-6-4-10-28(21)22/h7-8,11-13,18H,3-6,9-10,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 376.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[[4-methyl-2-(1-methylpyrazol-4-yl)phenyl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 129481853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).