N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine

C15H20ClN3 — CID 66440099

IUPACN-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccccc2Cl)c1CC
InChIInChI=1S/C15H20ClN3/c1-3-9-17-10-12-11-18-19(14(12)4-2)15-8-6-5-7-13(15)16/h5-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyBFASTSNPDKDEBL-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.59
Rot. Bonds6

About N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66440099) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66440099
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccccc2Cl)c1CC
InChIInChI=1S/C15H20ClN3/c1-3-9-17-10-12-11-18-19(14(12)4-2)15-8-6-5-7-13(15)16/h5-8,11,17H,3-4,9-10H2,1-2H3
InChIKeyBFASTSNPDKDEBL-UHFFFAOYSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.59
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

N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66441050
N-[[1-(2-chlorophenyl)-3,5-diethylpyrazol-4-yl]methyl]propan-1-amine
CID 107431053
N-[[5-ethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66441481
1-(2-chlorophenyl)-5-ethylpyrazol-4-amine;hydrochloride
CID 86775399
N-[[5-ethyl-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66441882
N-[[5-ethyl-1-(2-methoxyphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66441179
[1-(3-chloro-2-methylphenyl)-5-ethylpyrazol-4-yl]methanamine
CID 82297300
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65239880
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
sodium 2-(2-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate
CID 23684297
N-[[1-(2-bromophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441924

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine (CID 66440099) is N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccccc2Cl)c1CC.
What is the InChIKey of N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is BFASTSNPDKDEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-3-9-17-10-12-11-18-19(14(12)4-2)15-8-6-5-7-13(15)16/h5-8,11,17H,3-4,9-10H2,1-2H3.
What are the key properties of N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 277.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66440099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).