N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

C14H17ClFN3 — CID 79484685

IUPACN-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn[nH]c1-c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFN3/c1-9(2)6-17-7-10-8-18-19-14(10)12-4-3-11(16)5-13(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyLTVMVTGJXKSLHI-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.61
Rot. Bonds5

About N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79484685) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID79484685
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn[nH]c1-c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFN3/c1-9(2)6-17-7-10-8-18-19-14(10)12-4-3-11(16)5-13(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,18,19)
InChIKeyLTVMVTGJXKSLHI-UHFFFAOYSA-N
XLogP3.61
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
N-[[5-(2,3-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484770
N-[[3-(2-chloro-4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79493394
N-[[5-(4-fluoro-3,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484518
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[[5-(3-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485264
N-[[5-(2,3-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485017
N-[[5-(5-bromo-2-methylthiophen-3-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485105
N-[[5-(4-fluoro-2-methylphenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
CID 79485179
4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79484688
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
N-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-1-phenylethanamine
CID 3160550

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 79484685) is N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn[nH]c1-c1ccc(F)cc1Cl.
What is the InChIKey of N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is LTVMVTGJXKSLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-9(2)6-17-7-10-8-18-19-14(10)12-4-3-11(16)5-13(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,18,19).
What are the key properties of N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79484685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).