N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

C16H21F2N3 — CID 66440086

IUPACN-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnn(Cc2ccccc2)c1C(F)F
InChIInChI=1S/C16H21F2N3/c1-16(2,3)19-9-13-10-20-21(14(13)15(17)18)11-12-7-5-4-6-8-12/h4-8,10,15,19H,9,11H2,1-3H3
InChIKeyIVZKHBILOCOGRM-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.76
Rot. Bonds5

About N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66440086) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66440086
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnn(Cc2ccccc2)c1C(F)F
InChIInChI=1S/C16H21F2N3/c1-16(2,3)19-9-13-10-20-21(14(13)15(17)18)11-12-7-5-4-6-8-12/h4-8,10,15,19H,9,11H2,1-3H3
InChIKeyIVZKHBILOCOGRM-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(difluoromethyl)-1-ethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66441934
N-[(1-benzyl-5-cyclopropylpyrazol-4-yl)methyl]-2-methylpropan-2-amine
CID 66440894
N-[[1-(2-bromophenyl)-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66442122
N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66442604
N-[(1-benzyl-5-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 66439681
1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole
CID 66437526
4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole
CID 66436874
N-[[1-(2-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66441880
N-[[1-[(3,5-difluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 105409527
2-methyl-N-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66442365
1-[5-(difluoromethyl)-1-ethylpyrazol-4-yl]-N-methylmethanamine
CID 66442333
1-(1-benzyl-5-ethylpyrazol-4-yl)-N-methylmethanamine
CID 66441097

Frequently Asked Questions

What is the IUPAC name of N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66440086) is N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cnn(Cc2ccccc2)c1C(F)F.
What is the InChIKey of N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is IVZKHBILOCOGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-16(2,3)19-9-13-10-20-21(14(13)15(17)18)11-12-7-5-4-6-8-12/h4-8,10,15,19H,9,11H2,1-3H3.
What are the key properties of N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 293.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-5-(difluoromethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66440086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).