1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone

C27H26N4O2 — CID 159612133

IUPAC1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1cccnc1
InChIInChI=1S/C27H26N4O2/c32-26(13-19-3-4-21-7-10-28-11-8-23(21)12-19)25-6-5-22(24-16-30-31-17-24)14-27(25)33-18-20-2-1-9-29-15-20/h1-6,9,12,14-17,28H,7-8,10-11,13,18H2,(H,30,31)
InChIKeyMMVFVFMIYBJBKJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.16
Rot. Bonds7

About 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone

1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone (PubChem CID 159612133) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
PubChem CID159612133
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1cccnc1
InChIInChI=1S/C27H26N4O2/c32-26(13-19-3-4-21-7-10-28-11-8-23(21)12-19)25-6-5-22(24-16-30-31-17-24)14-27(25)33-18-20-2-1-9-29-15-20/h1-6,9,12,14-17,28H,7-8,10-11,13,18H2,(H,30,31)
InChIKeyMMVFVFMIYBJBKJ-UHFFFAOYSA-N
XLogP4.16
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl)-2-(propan-2-yloxy)benzamide
CID 154726271
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
2-[(4-fluorophenyl)methoxy]-5-(1H-pyrazol-4-yl)-N-pyridin-3-ylbenzamide
CID 67108013
5-(1-methylpyrazol-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
CID 69937003
3-[2-(Phenylcarbamoyl)-5-(1h-Pyrazol-4-Yl)phenoxy]propan-1-Aminium
CID 78673828
(E)-3-(2-((4-methylbenzyl)oxy)phenyl)-N'-(pyridin-3-ylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6866659
2-(3-aminopropoxy)-N-phenyl-4-(1H-pyrazol-4-yl)benzamide
CID 78673829
4-[5-(1,5-Dimethylpyrazol-4-yl)-3-pyridinyl]-2-propan-2-yloxybenzamide
CID 155514353
4-[5-[1-(Oxolan-3-yl)pyrazol-4-yl]-3-pyridinyl]-2-propan-2-yloxybenzamide
CID 155516612
4-[5-(1-Methylpyrazol-4-yl)-3-pyridinyl]-2-propan-2-yloxybenzamide
CID 155526131
4-[5-(5-cyclopropyl-1H-pyrazol-4-yl)-3-pyridinyl]-2-propan-2-yloxybenzamide
CID 155528856
4-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-2-propan-2-yloxybenzamide
CID 155560651

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
The IUPAC name of 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone (CID 159612133) is 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone.
What is the SMILES notation for 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
The canonical SMILES for 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone is O=C(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2cn[nH]c2)cc1OCc1cccnc1.
What is the InChIKey of 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
The InChIKey is MMVFVFMIYBJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-26(13-19-3-4-21-7-10-28-11-8-23(21)12-19)25-6-5-22(24-16-30-31-17-24)14-27(25)33-18-20-2-1-9-29-15-20/h1-6,9,12,14-17,28H,7-8,10-11,13,18H2,(H,30,31).
What are the key properties of 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone?
1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone has a molecular weight of 438.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrazol-4-yl)-2-(pyridin-3-ylmethoxy)phenyl]-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone is sourced from PubChem (CID 159612133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).