N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine

C24H28ClN3O2 — CID 45217445

IUPACN-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
SMILESCOc1ccc(-n2cc(CNC3CCOC(C)(C)C3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-24(2)14-18(12-13-30-24)26-15-17-16-28(19-8-10-20(29-3)11-9-19)27-23(17)21-6-4-5-7-22(21)25/h4-11,16,18,26H,12-15H2,1-3H3
InChIKeyBDBPMAOPEIXVLB-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.25
Rot. Bonds6

About N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine

N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine (PubChem CID 45217445) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
PubChem CID45217445
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC NameN-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
SMILESCOc1ccc(-n2cc(CNC3CCOC(C)(C)C3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H28ClN3O2/c1-24(2)14-18(12-13-30-24)26-15-17-16-28(19-8-10-20(29-3)11-9-19)27-23(17)21-6-4-5-7-22(21)25/h4-11,16,18,26H,12-15H2,1-3H3
InChIKeyBDBPMAOPEIXVLB-UHFFFAOYSA-N
XLogP5.25
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine
CID 42509867
N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 26393626
1-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]piperidin-3-ol
CID 70711620
N-[(2,5-dichlorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 113336602
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
2-[(2,2-dimethyloxan-4-yl)amino]-1-(4-methoxyphenyl)ethanol
CID 13438548
3-(2-chlorophenyl)-4-(1H-imidazol-2-yl)-1-(4-methoxyphenyl)pyrazole
CID 56899595
N-[(5-chloroquinolin-8-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115764370
N-[2-[[(2,2-dimethyloxan-4-yl)amino]methyl]phenyl]acetamide
CID 115563696
2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]-N-(2,2-dimethyloxan-4-yl)acetamide
CID 56761536
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 83168460
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115563790

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine (CID 45217445) is N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine is COc1ccc(-n2cc(CNC3CCOC(C)(C)C3)c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is BDBPMAOPEIXVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-24(2)14-18(12-13-30-24)26-15-17-16-28(19-8-10-20(29-3)11-9-19)27-23(17)21-6-4-5-7-22(21)25/h4-11,16,18,26H,12-15H2,1-3H3.
What are the key properties of N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine?
N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 425.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 45217445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).