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

C17H21Cl2N3O — CID 55684076

IUPACN-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1CNCCC1CCCO1
InChIInChI=1S/C17H21Cl2N3O/c1-12-16(11-20-8-7-15-6-3-9-23-15)17(19)22(21-12)14-5-2-4-13(18)10-14/h2,4-5,10,15,20H,3,6-9,11H2,1H3
InChIKeyVCRXTMDLQAEFPP-UHFFFAOYSA-N
MW354.28 g/mol
LogP4.15
Rot. Bonds6

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

N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 55684076) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID55684076
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC NameN-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1CNCCC1CCCO1
InChIInChI=1S/C17H21Cl2N3O/c1-12-16(11-20-8-7-15-6-3-9-23-15)17(19)22(21-12)14-5-2-4-13(18)10-14/h2,4-5,10,15,20H,3,6-9,11H2,1H3
InChIKeyVCRXTMDLQAEFPP-UHFFFAOYSA-N
XLogP4.15
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.15
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

4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 78809954
3-[[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]methyl]-N-propylbenzamide
CID 52623976
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115634821
2-(oxolan-2-yl)-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 113222754
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 104589883
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
2-chloro-6-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 112554056
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
CID 103992948
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
1-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92752236

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine (CID 55684076) is N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CNCCC1CCCO1.
What is the InChIKey of N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is VCRXTMDLQAEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-12-16(11-20-8-7-15-6-3-9-23-15)17(19)22(21-12)14-5-2-4-13(18)10-14/h2,4-5,10,15,20H,3,6-9,11H2,1H3.
What are the key properties of N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine?
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 354.28 g/mol, XLogP of 4.15, 6 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-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 55684076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).