1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine

C21H21N3S — CID 112806117

IUPAC1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CNCc1csc2ccccc12
InChIInChI=1S/C21H21N3S/c1-15-20(16(2)24(23-15)18-8-4-3-5-9-18)13-22-12-17-14-25-21-11-7-6-10-19(17)21/h3-11,14,22H,12-13H2,1-2H3
InChIKeyMGYMVDQNWXJGKM-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.99
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine

1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine (PubChem CID 112806117) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
PubChem CID112806117
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(-c2ccccc2)c(C)c1CNCc1csc2ccccc12
InChIInChI=1S/C21H21N3S/c1-15-20(16(2)24(23-15)18-8-4-3-5-9-18)13-22-12-17-14-25-21-11-7-6-10-19(17)21/h3-11,14,22H,12-13H2,1-2H3
InChIKeyMGYMVDQNWXJGKM-UHFFFAOYSA-N
XLogP4.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(dimethylamino)methyl]phenyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine
CID 8851232
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
[2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626637
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084
2-cyclopropyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 115592625
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 103605624
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979174
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107303026
1-cyclopropyl-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 63294865
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 56902393
(1S)-N'-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 9453083

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine (CID 112806117) is 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine is Cc1nn(-c2ccccc2)c(C)c1CNCc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine?
The InChIKey is MGYMVDQNWXJGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-15-20(16(2)24(23-15)18-8-4-3-5-9-18)13-22-12-17-14-25-21-11-7-6-10-19(17)21/h3-11,14,22H,12-13H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine?
1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine has a molecular weight of 347.49 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 112806117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).