3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C22H28N6 — CID 56899840

IUPAC3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2cc(CN3CCC(c4nnc5n4CCCCC5)CC3)cn2)cc1
InChIInChI=1S/C22H28N6/c1-3-7-20(8-4-1)28-17-18(15-23-28)16-26-13-10-19(11-14-26)22-25-24-21-9-5-2-6-12-27(21)22/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2
InChIKeyNOERUMWAGDZEMI-UHFFFAOYSA-N
MW376.51 g/mol
LogP3.57
Rot. Bonds4

About 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 56899840) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID56899840
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-n2cc(CN3CCC(c4nnc5n4CCCCC5)CC3)cn2)cc1
InChIInChI=1S/C22H28N6/c1-3-7-20(8-4-1)28-17-18(15-23-28)16-26-13-10-19(11-14-26)22-25-24-21-9-5-2-6-12-27(21)22/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2
InChIKeyNOERUMWAGDZEMI-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923189
N-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926338
3-[methyl-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]amino]propan-1-ol
CID 111381422
2-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648302
3-[(1-phenylpyrazol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927302
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
3-(1-benzylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120826231
3-ethyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine
CID 81450320
1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111414715
3-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71942908
(4-fluorophenyl)-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 110170343
2-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazol-4-yl]ethanol
CID 50949483

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 56899840) is 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(-n2cc(CN3CCC(c4nnc5n4CCCCC5)CC3)cn2)cc1.
What is the InChIKey of 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is NOERUMWAGDZEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-3-7-20(8-4-1)28-17-18(15-23-28)16-26-13-10-19(11-14-26)22-25-24-21-9-5-2-6-12-27(21)22/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2.
What are the key properties of 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 376.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 56899840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).