1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine

C27H28IN3O — CID 70312359

IUPAC1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
SMILESCCc1cc(OC)ccc1CNCc1cn(-c2ccc(I)c(C)c2)nc1-c1ccccc1
InChIInChI=1S/C27H28IN3O/c1-4-20-15-25(32-3)12-10-22(20)16-29-17-23-18-31(24-11-13-26(28)19(2)14-24)30-27(23)21-8-6-5-7-9-21/h5-15,18,29H,4,16-17H2,1-3H3
InChIKeyIGGLDPNBSYMMJE-UHFFFAOYSA-N
MW537.45 g/mol
LogP6.31
Rot. Bonds8

About 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine

1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine (PubChem CID 70312359) has the molecular formula C27H28IN3O and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
PubChem CID70312359
Molecular FormulaC27H28IN3O
Molecular Weight537.45 g/mol
Exact Mass537.13
IUPAC Name1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
SMILESCCc1cc(OC)ccc1CNCc1cn(-c2ccc(I)c(C)c2)nc1-c1ccccc1
InChIInChI=1S/C27H28IN3O/c1-4-20-15-25(32-3)12-10-22(20)16-29-17-23-18-31(24-11-13-26(28)19(2)14-24)30-27(23)21-8-6-5-7-9-21/h5-15,18,29H,4,16-17H2,1-3H3
InChIKeyIGGLDPNBSYMMJE-UHFFFAOYSA-N
XLogP6.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-pyridin-4-ylpyrazol-4-yl]methyl]methanamine
CID 59177843
N-[[3-(6-methoxynaphthalen-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-phenylmethanamine
CID 1290486
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-phenylethanamine
CID 4792477
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 51110159
1-(2,4-dimethoxyphenyl)-N-[[1-(4-iodophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]methanamine
CID 58112172
methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate
CID 42512571
1-(1-ethylpyrazol-4-yl)-N-[[1-(3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine
CID 54669704
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 42158119
4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine (CID 70312359) is 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine is CCc1cc(OC)ccc1CNCc1cn(-c2ccc(I)c(C)c2)nc1-c1ccccc1.
What is the InChIKey of 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine?
The InChIKey is IGGLDPNBSYMMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN3O/c1-4-20-15-25(32-3)12-10-22(20)16-29-17-23-18-31(24-11-13-26(28)19(2)14-24)30-27(23)21-8-6-5-7-9-21/h5-15,18,29H,4,16-17H2,1-3H3.
What are the key properties of 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine?
1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine has a molecular weight of 537.45 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-methoxyphenyl)-N-[[1-(4-iodo-3-methylphenyl)-3-phenylpyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 70312359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).