[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C20H30N6O — CID 50970821

IUPAC[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)n[nH]1
InChIInChI=1S/C20H30N6O/c1-14(2)12-16-13-17(22-21-16)20(27)25-10-7-15(8-11-25)19-24-23-18-6-4-3-5-9-26(18)19/h13-15H,3-12H2,1-2H3,(H,21,22)
InChIKeyZRVOWESBTTWMSJ-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.95
Rot. Bonds4

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 50970821) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID50970821
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)n[nH]1
InChIInChI=1S/C20H30N6O/c1-14(2)12-16-13-17(22-21-16)20(27)25-10-7-15(8-11-25)19-24-23-18-6-4-3-5-9-26(18)19/h13-15H,3-12H2,1-2H3,(H,21,22)
InChIKeyZRVOWESBTTWMSJ-UHFFFAOYSA-N
XLogP2.95
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 72935265
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
2-methyl-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-4H-1,2,4-triazol-3-one
CID 162626095
5,6-dimethyl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 70711804
6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 155507797
N-[(4-fluorophenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 87046269
[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92594074
1,3-dimethyl-6-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 72889793
6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 154842053
2-phenyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 110235638
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 55909998
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 46954195

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 50970821) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)n[nH]1.
What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is ZRVOWESBTTWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-14(2)12-16-13-17(22-21-16)20(27)25-10-7-15(8-11-25)19-24-23-18-6-4-3-5-9-26(18)19/h13-15H,3-12H2,1-2H3,(H,21,22).
What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 370.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 50970821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).