N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine

C16H22ClN3 — CID 66441050

IUPACN-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1CC
InChIInChI=1S/C16H22ClN3/c1-4-8-18-10-13-11-19-20(16(13)5-2)14-7-6-12(3)15(17)9-14/h6-7,9,11,18H,4-5,8,10H2,1-3H3
InChIKeyVIKAPGSEXRNPFA-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.90
Rot. Bonds6

About N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66441050) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66441050
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1CC
InChIInChI=1S/C16H22ClN3/c1-4-8-18-10-13-11-19-20(16(13)5-2)14-7-6-12(3)15(17)9-14/h6-7,9,11,18H,4-5,8,10H2,1-3H3
InChIKeyVIKAPGSEXRNPFA-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole
CID 66438579
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
1-[1-(3,4-dichlorophenyl)-5-ethylpyrazol-4-yl]-N-methylmethanamine
CID 66441666
N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66440099
N-[[1-(3-chloro-4-methylphenyl)-5-propylpyrazol-4-yl]methyl]cyclopropanamine
CID 66440239
N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79132895
N-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]methyl]ethanamine
CID 66440038
[1-(3-chloro-4-methylphenyl)-5-propylpyrazol-4-yl]methanol
CID 66440403
N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 66439641
N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 61270360
N-[[1-(3,5-dimethylphenyl)-5-ethylpyrazol-4-yl]methyl]ethanamine
CID 66440506

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine (CID 66441050) is N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(C)c(Cl)c2)c1CC.
What is the InChIKey of N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is VIKAPGSEXRNPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-8-18-10-13-11-19-20(16(13)5-2)14-7-6-12(3)15(17)9-14/h6-7,9,11,18H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 291.83 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66441050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).