N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine

C12H13ClFN3 — CID 54909733

IUPACN-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-2-15-6-9-3-4-12(11(14)5-9)17-8-10(13)7-16-17/h3-5,7-8,15H,2,6H2,1H3
InChIKeyHVTAPSFXKSKOSC-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.77
Rot. Bonds4

About N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine

N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine (PubChem CID 54909733) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
PubChem CID54909733
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC NameN-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(-n2cc(Cl)cn2)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-2-15-6-9-3-4-12(11(14)5-9)17-8-10(13)7-16-17/h3-5,7-8,15H,2,6H2,1H3
InChIKeyHVTAPSFXKSKOSC-UHFFFAOYSA-N
XLogP2.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methanol
CID 61035650
2-(4-chloropyrazol-1-yl)-5-(ethylaminomethyl)benzonitrile
CID 114063830
N-[[1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 61272499
N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 55040510
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
(1S)-1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethanol
CID 78941313
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[[2-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine
CID 114069101
N-[[4-(4-chloropyrazol-1-yl)-6-methyl-3-pyridinyl]methyl]ethanamine
CID 81254179
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
CID 66207281
N-[[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63071728
1-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854301

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine (CID 54909733) is N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine is CCNCc1ccc(-n2cc(Cl)cn2)c(F)c1.
What is the InChIKey of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
The InChIKey is HVTAPSFXKSKOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-2-15-6-9-3-4-12(11(14)5-9)17-8-10(13)7-16-17/h3-5,7-8,15H,2,6H2,1H3.
What are the key properties of N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine?
N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine has a molecular weight of 253.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 54909733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).