N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine

C16H21F2N3 — CID 66439849

IUPACN-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc(F)cc2F)c1C(C)C
InChIInChI=1S/C16H21F2N3/c1-10(2)16-12(8-19-11(3)4)9-20-21(16)15-6-5-13(17)7-14(15)18/h5-7,9-11,19H,8H2,1-4H3
InChIKeyFXDLPERQEDWTNR-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.77
Rot. Bonds5

About N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine

N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 66439849) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID66439849
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc(F)cc2F)c1C(C)C
InChIInChI=1S/C16H21F2N3/c1-10(2)16-12(8-19-11(3)4)9-20-21(16)15-6-5-13(17)7-14(15)18/h5-7,9-11,19H,8H2,1-4H3
InChIKeyFXDLPERQEDWTNR-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanol
CID 66436355
4-(bromomethyl)-1-(2,4-difluorophenyl)-5-methylpyrazole
CID 66439230
N-[[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 54910009
N-[[1-(2-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66441880
1-[1-(3-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]-N-methylmethanamine
CID 66440761
N-[[1-(5-bromo-2-pyridinyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66440011
[1-(2-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66441076
N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66441867
N-[(1-ethyl-5-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 66440323
N-[[1-(2,4-dichlorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]cyclopropanamine
CID 66440263
N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
CID 66441251
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 62489855

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine (CID 66439849) is N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(-c2ccc(F)cc2F)c1C(C)C.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is FXDLPERQEDWTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-10(2)16-12(8-19-11(3)4)9-20-21(16)15-6-5-13(17)7-14(15)18/h5-7,9-11,19H,8H2,1-4H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine?
N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 293.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66439849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).