1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine

C24H23IN4O2 — CID 59177843

IUPAC1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine
SMILESCOc1ccc(CNCc2cn(-c3ccc(I)cc3)nc2-c2ccncc2)c(OC)c1
InChIInChI=1S/C24H23IN4O2/c1-30-22-8-3-18(23(13-22)31-2)14-27-15-19-16-29(21-6-4-20(25)5-7-21)28-24(19)17-9-11-26-12-10-17/h3-13,16,27H,14-15H2,1-2H3
InChIKeyPBYYYSWXIKZXQY-UHFFFAOYSA-N
MW526.38 g/mol
LogP4.85
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine

1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine (PubChem CID 59177843) has the molecular formula C24H23IN4O2 and a molecular weight of 526.38 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine
PubChem CID59177843
Molecular FormulaC24H23IN4O2
Molecular Weight526.38 g/mol
Exact Mass526.09
IUPAC Name1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine
SMILESCOc1ccc(CNCc2cn(-c3ccc(I)cc3)nc2-c2ccncc2)c(OC)c1
InChIInChI=1S/C24H23IN4O2/c1-30-22-8-3-18(23(13-22)31-2)14-27-15-19-16-29(21-6-4-20(25)5-7-21)28-24(19)17-9-11-26-12-10-17/h3-13,16,27H,14-15H2,1-2H3
InChIKeyPBYYYSWXIKZXQY-UHFFFAOYSA-N
XLogP4.85
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine
CID 58112172
1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
CID 70312359
N-[[3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-phenylmethanamine
CID 1290486
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 59177851
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-phenylethanamine
CID 4792477
1-(2,4-dimethoxyphenyl)-N-[[3-methyl-5-(4-methylphenyl)triazol-4-yl]methyl]methanamine
CID 163824053
1-(2,4-dimethoxyphenyl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81318862
1-(2,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 55191272
1-(2,4-dimethoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60962263
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
1-(2,4-dimethoxyphenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 47020695
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine (CID 59177843) is 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine is COc1ccc(CNCc2cn(-c3ccc(I)cc3)nc2-c2ccncc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine?
The InChIKey is PBYYYSWXIKZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN4O2/c1-30-22-8-3-18(23(13-22)31-2)14-27-15-19-16-29(21-6-4-20(25)5-7-21)28-24(19)17-9-11-26-12-10-17/h3-13,16,27H,14-15H2,1-2H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine?
1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine has a molecular weight of 526.38 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 59177843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).