N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C25H29N7 — CID 51126327

IUPACN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESc1ccc(Cn2cc(CNCCc3nnc4n3CCCCC4)c(-c3cccnc3)n2)cc1
InChIInChI=1S/C25H29N7/c1-3-8-20(9-4-1)18-31-19-22(25(30-31)21-10-7-13-26-16-21)17-27-14-12-24-29-28-23-11-5-2-6-15-32(23)24/h1,3-4,7-10,13,16,19,27H,2,5-6,11-12,14-15,17-18H2
InChIKeyVNDCALQNRWRFCM-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.64
Rot. Bonds8

About N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 51126327) has the molecular formula C25H29N7 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID51126327
Molecular FormulaC25H29N7
Molecular Weight427.56 g/mol
Exact Mass427.25
IUPAC NameN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESc1ccc(Cn2cc(CNCCc3nnc4n3CCCCC4)c(-c3cccnc3)n2)cc1
InChIInChI=1S/C25H29N7/c1-3-8-20(9-4-1)18-31-19-22(25(30-31)21-10-7-13-26-16-21)17-27-14-12-24-29-28-23-11-5-2-6-15-32(23)24/h1,3-4,7-10,13,16,19,27H,2,5-6,11-12,14-15,17-18H2
InChIKeyVNDCALQNRWRFCM-UHFFFAOYSA-N
XLogP3.64
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 86974955
(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 52501408
1-[4-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 26690189
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125389
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51923541
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine
CID 52672336
1-benzyl-3-(4-methoxyphenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazole-4-carboxamide
CID 24676684
2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073025
2-[(4R)-4-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethanol
CID 52908787
1-benzyl-N-cyclopropyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9461304
(1R)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 27655061

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 51126327) is N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is c1ccc(Cn2cc(CNCCc3nnc4n3CCCCC4)c(-c3cccnc3)n2)cc1.
What is the InChIKey of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is VNDCALQNRWRFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7/c1-3-8-20(9-4-1)18-31-19-22(25(30-31)21-10-7-13-26-16-21)17-27-14-12-24-29-28-23-11-5-2-6-15-32(23)24/h1,3-4,7-10,13,16,19,27H,2,5-6,11-12,14-15,17-18H2.
What are the key properties of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 427.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 51126327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).