N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine

C14H16ClF2N3 — CID 66442604

IUPACN-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2ccccc2Cl)c1C(F)F
InChIInChI=1S/C14H16ClF2N3/c1-2-18-7-11-8-19-20(13(11)14(16)17)9-10-5-3-4-6-12(10)15/h3-6,8,14,18H,2,7,9H2,1H3
InChIKeyIFVKOJBKEPDODX-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.63
Rot. Bonds6

About N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine

N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 66442604) has the molecular formula C14H16ClF2N3 and a molecular weight of 299.75 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID66442604
Molecular FormulaC14H16ClF2N3
Molecular Weight299.75 g/mol
Exact Mass299.10
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2ccccc2Cl)c1C(F)F
InChIInChI=1S/C14H16ClF2N3/c1-2-18-7-11-8-19-20(13(11)14(16)17)9-10-5-3-4-6-12(10)15/h3-6,8,14,18H,2,7,9H2,1H3
InChIKeyIFVKOJBKEPDODX-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-benzyl-5-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 66439681
N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66439602
N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66440086
N-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 60699444
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole
CID 66438839
[5-chloro-1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanol
CID 115068574
N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]ethanamine
CID 66440964
N-[[5-(difluoromethyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66440879
1-[5-(difluoromethyl)-1-ethylpyrazol-4-yl]-N-methylmethanamine
CID 66442333
N-[[5-(difluoromethyl)-1-ethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66441934
[(2-chlorophenyl)methylamino]methanethiol
CID 88942802
N-[[5-(difluoromethyl)-1-propylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66439923

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine (CID 66442604) is N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(Cc2ccccc2Cl)c1C(F)F.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is IFVKOJBKEPDODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3/c1-2-18-7-11-8-19-20(13(11)14(16)17)9-10-5-3-4-6-12(10)15/h3-6,8,14,18H,2,7,9H2,1H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine?
N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 299.75 g/mol, XLogP of 3.63, 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)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66442604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).