1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

C26H29N3O3 — CID 45226675

IUPAC1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cnn(-c3cccc4ccccc34)c2C)c(OC)c1OC
InChIInChI=1S/C26H29N3O3/c1-17(27-15-20-13-14-24(30-3)26(32-5)25(20)31-4)22-16-28-29(18(22)2)23-12-8-10-19-9-6-7-11-21(19)23/h6-14,16-17,27H,15H2,1-5H3
InChIKeyDYIJWMHLSHPQJV-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.21
Rot. Bonds8

About 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (PubChem CID 45226675) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
PubChem CID45226675
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2cnn(-c3cccc4ccccc34)c2C)c(OC)c1OC
InChIInChI=1S/C26H29N3O3/c1-17(27-15-20-13-14-24(30-3)26(32-5)25(20)31-4)22-16-28-29(18(22)2)23-12-8-10-19-9-6-7-11-21(19)23/h6-14,16-17,27H,15H2,1-5H3
InChIKeyDYIJWMHLSHPQJV-UHFFFAOYSA-N
XLogP5.21
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 25456774
(1R)-N-[(2-fluorophenyl)methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 42458001
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 45205680
2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol
CID 45236071
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 42393773
(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
2-hydroxy-N-[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]acetamide
CID 72852508
3-methoxy-N-[(1S)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]propanamide
CID 97148707
1-(2-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;hydrochloride
CID 47008256
2-amino-N-[(1S)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]acetamide
CID 97119383
N-[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]-2-oxobutanamide
CID 72886463
N-[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]-2-propoxyacetamide
CID 72837455

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (CID 45226675) is 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is COc1ccc(CNC(C)c2cnn(-c3cccc4ccccc34)c2C)c(OC)c1OC.
What is the InChIKey of 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is DYIJWMHLSHPQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17(27-15-20-13-14-24(30-3)26(32-5)25(20)31-4)22-16-28-29(18(22)2)23-12-8-10-19-9-6-7-11-21(19)23/h6-14,16-17,27H,15H2,1-5H3.
What are the key properties of 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 431.54 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 45226675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).