N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine

C16H22ClN3 — CID 66158084

IUPACN-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
SMILESCCc1nn(C)cc1-c1ccc(Cl)cc1CNC(C)C
InChIInChI=1S/C16H22ClN3/c1-5-16-15(10-20(4)19-16)14-7-6-13(17)8-12(14)9-18-11(2)3/h6-8,10-11,18H,5,9H2,1-4H3
InChIKeyLNZQOLFXOWZATM-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.80
Rot. Bonds5

About N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine

N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine (PubChem CID 66158084) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
PubChem CID66158084
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine
SMILESCCc1nn(C)cc1-c1ccc(Cl)cc1CNC(C)C
InChIInChI=1S/C16H22ClN3/c1-5-16-15(10-20(4)19-16)14-7-6-13(17)8-12(14)9-18-11(2)3/h6-8,10-11,18H,5,9H2,1-4H3
InChIKeyLNZQOLFXOWZATM-UHFFFAOYSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(1-methyl-3-propylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 66158284
N-[[3-(2,5-dichlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
CID 79485539
N-[[5-chloro-2-(1,5-dimethylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 66156907
N-[[2-(1-methyl-3-propylpyrazol-4-yl)phenyl]methyl]propan-2-amine
CID 66010129
2-(2,5-dichlorophenyl)-N-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)ethanamine
CID 102812420
N-[[5-chloro-2-(4-methylphenyl)phenyl]methyl]propan-2-amine
CID 66160680
1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-chlorophenyl]-N-methylmethanamine
CID 66155715
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909085
N-[[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
CID 79484639
N-[[5-chloro-2-(3,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
CID 66160299
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 102810418
N-[[5-chloro-2-(4-propylphenyl)phenyl]methyl]propan-2-amine
CID 66160506

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine (CID 66158084) is N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine is CCc1nn(C)cc1-c1ccc(Cl)cc1CNC(C)C.
What is the InChIKey of N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine?
The InChIKey is LNZQOLFXOWZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-5-16-15(10-20(4)19-16)14-7-6-13(17)8-12(14)9-18-11(2)3/h6-8,10-11,18H,5,9H2,1-4H3.
What are the key properties of N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine?
N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine has a molecular weight of 291.83 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(3-ethyl-1-methylpyrazol-4-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66158084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).