1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane

C21H25N3S — CID 46366465

IUPAC1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane
SMILESCc1ccc(-c2[nH]ncc2CN2CCCCCC2c2cccs2)cc1
InChIInChI=1S/C21H25N3S/c1-16-8-10-17(11-9-16)21-18(14-22-23-21)15-24-12-4-2-3-6-19(24)20-7-5-13-25-20/h5,7-11,13-14,19H,2-4,6,12,15H2,1H3,(H,22,23)
InChIKeyFIIKCJRQASLZLQ-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.56
Rot. Bonds4

About 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane

1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane (PubChem CID 46366465) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane.

Molecular Properties

Compound Name1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane
PubChem CID46366465
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC Name1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane
SMILESCc1ccc(-c2[nH]ncc2CN2CCCCCC2c2cccs2)cc1
InChIInChI=1S/C21H25N3S/c1-16-8-10-17(11-9-16)21-18(14-22-23-21)15-24-12-4-2-3-6-19(24)20-7-5-13-25-20/h5,7-11,13-14,19H,2-4,6,12,15H2,1H3,(H,22,23)
InChIKeyFIIKCJRQASLZLQ-UHFFFAOYSA-N
XLogP5.56
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane 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

(2R)-2-thiophen-2-yl-1-(thiophen-2-ylmethyl)azepane
CID 92878241
(2S)-1-[(2-fluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878201
1-[(4-ethylphenyl)methyl]-2-thiophen-2-ylazepane
CID 46366576
(2R)-1-[(2,4-difluorophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878210
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
3-methyl-5-[(2S)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95997491
4-[1-[[5-(4-ethylphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 50809588
(2S)-1-[(4-bromophenyl)methyl]-2-thiophen-2-ylazepane
CID 92878093
5-ethyl-3-methyl-4-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 92503026
2-[(2S)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrazine
CID 125020229
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
7-methyl-4-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]chromen-2-one
CID 42914452

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane?
The IUPAC name of 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane (CID 46366465) is 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane.
What is the SMILES notation for 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane?
The canonical SMILES for 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane is Cc1ccc(-c2[nH]ncc2CN2CCCCCC2c2cccs2)cc1.
What is the InChIKey of 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane?
The InChIKey is FIIKCJRQASLZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c1-16-8-10-17(11-9-16)21-18(14-22-23-21)15-24-12-4-2-3-6-19(24)20-7-5-13-25-20/h5,7-11,13-14,19H,2-4,6,12,15H2,1H3,(H,22,23).
What are the key properties of 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane?
1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane has a molecular weight of 351.52 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane is sourced from PubChem (CID 46366465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).