N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine

C16H21ClFN3 — CID 79132548

IUPACN-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Cl)c(F)c2)c1CCC
InChIInChI=1S/C16H21ClFN3/c1-3-5-16-12(10-19-8-4-2)11-20-21(16)13-6-7-14(17)15(18)9-13/h6-7,9,11,19H,3-5,8,10H2,1-2H3
InChIKeyYAVAVSNGUWMEIU-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.12
Rot. Bonds7

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

N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79132548) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID79132548
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(Cl)c(F)c2)c1CCC
InChIInChI=1S/C16H21ClFN3/c1-3-5-16-12(10-19-8-4-2)11-20-21(16)13-6-7-14(17)15(18)9-13/h6-7,9,11,19H,3-5,8,10H2,1-2H3
InChIKeyYAVAVSNGUWMEIU-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.12
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-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79132895
N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 66439641
N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66441050
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
N-[[1-(3-chloro-4-methylphenyl)-5-propylpyrazol-4-yl]methyl]cyclopropanamine
CID 66440239
4-(chloromethyl)-5-propyl-1-(3,4,5-trifluorophenyl)pyrazole
CID 79200085
[1-(3-chloro-4-methylphenyl)-5-propylpyrazol-4-yl]methanol
CID 66440403
N-[(1-phenyl-5-propylpyrazol-4-yl)methyl]ethanamine
CID 66440844
1-[1-(3,4-dichlorophenyl)-5-ethylpyrazol-4-yl]-N-methylmethanamine
CID 66441666
N-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441063
N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66440099
N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79224678

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine (CID 79132548) is N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(Cl)c(F)c2)c1CCC.
What is the InChIKey of N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is YAVAVSNGUWMEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-3-5-16-12(10-19-8-4-2)11-20-21(16)13-6-7-14(17)15(18)9-13/h6-7,9,11,19H,3-5,8,10H2,1-2H3.
What are the key properties of N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 309.82 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79132548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).