N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

C13H15ClFN3 — CID 56780207

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)5-4-16-8-11-2-3-12(15)6-13(11)14/h2-3,6-7,9,16H,4-5,8H2,1H3
InChIKeyYYBWTLJYXVOXDL-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.77
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine

N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (PubChem CID 56780207) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
PubChem CID56780207
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
SMILESCc1cnn(CCNCc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)5-4-16-8-11-2-3-12(15)6-13(11)14/h2-3,6-7,9,16H,4-5,8H2,1H3
InChIKeyYYBWTLJYXVOXDL-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.77
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

1-(4-Fluorobenzyl)-1H-pyrazol-4-amine hydrochloride
CID 16192840
1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine
CID 5200398
N-[(2-chlorophenyl)methyl]-1-ethylpyrazole-4-carboxamide
CID 1225824
((1-benzyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 7131412
1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-amine
CID 588819
1-(2-Chlorobenzyl)-1H-pyrazol-3-amine
CID 599015
1-((3-fluorophenyl)methyl)-1H-pyrazol-4-amine hydrochloride
CID 44630919
4-bromo-1-(2,6-dichlorobenzyl)-1H-pyrazole
CID 1249956
4-chloro-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-amine
CID 7022259
1-((2-chloro-6-fluorophenyl)methyl)-1H-pyrazol-4-amine hydrochloride
CID 17349598
4-[4-(4-Chlorophenyl)-1H-pyrazol-1-yl]piperidine
CID 24212026
4-[4-(2-Chlorophenyl)-1H-Pyrazol-1-Yl]Piperidine
CID 24212027

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine (CID 56780207) is N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is Cc1cnn(CCNCc2ccc(F)cc2Cl)c1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
The InChIKey is YYBWTLJYXVOXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-10-7-17-18(9-10)5-4-16-8-11-2-3-12(15)6-13(11)14/h2-3,6-7,9,16H,4-5,8H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine has a molecular weight of 267.74 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine is sourced from PubChem (CID 56780207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).