N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine

C21H23Cl2N3O — CID 47009005

IUPACN-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine
SMILESCOc1cccc(Cn2nc(C)c(CNCCc3ccc(Cl)cc3)c2Cl)c1
InChIInChI=1S/C21H23Cl2N3O/c1-15-20(13-24-11-10-16-6-8-18(22)9-7-16)21(23)26(25-15)14-17-4-3-5-19(12-17)27-2/h3-9,12,24H,10-11,13-14H2,1-2H3
InChIKeyYVKBLEMMMJKTDF-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.89
Rot. Bonds8

About N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine

N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 47009005) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID47009005
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC NameN-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine
SMILESCOc1cccc(Cn2nc(C)c(CNCCc3ccc(Cl)cc3)c2Cl)c1
InChIInChI=1S/C21H23Cl2N3O/c1-15-20(13-24-11-10-16-6-8-18(22)9-7-16)21(23)26(25-15)14-17-4-3-5-19(12-17)27-2/h3-9,12,24H,10-11,13-14H2,1-2H3
InChIKeyYVKBLEMMMJKTDF-UHFFFAOYSA-N
XLogP4.89
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208566
N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride
CID 126966531
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 39402896
N-[2-(4-chlorophenyl)ethyl]-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000854
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 17208568
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 78810000
2-(4-chlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17208702
2-(4-chlorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 110652780
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
N-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]ethyl]-2-(3-fluorophenyl)acetamide
CID 86874967

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine (CID 47009005) is N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine is COc1cccc(Cn2nc(C)c(CNCCc3ccc(Cl)cc3)c2Cl)c1.
What is the InChIKey of N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is YVKBLEMMMJKTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-15-20(13-24-11-10-16-6-8-18(22)9-7-16)21(23)26(25-15)14-17-4-3-5-19(12-17)27-2/h3-9,12,24H,10-11,13-14H2,1-2H3.
What are the key properties of N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine?
N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 404.34 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 47009005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).