N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

C21H31F2N3O — CID 159938463

IUPACN-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCC(C)C)cc(C(C)(F)F)c1
InChIInChI=1S/C21H31F2N3O/c1-6-7-8-26(5)13-17-12-24-25-20(17)16-9-18(21(4,22)23)11-19(10-16)27-14-15(2)3/h9-12,15H,6-8,13-14H2,1-5H3,(H,24,25)
InChIKeyZVSYFTVSFAZRIK-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.46
Rot. Bonds10

About N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine

N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 159938463) has the molecular formula C21H31F2N3O and a molecular weight of 379.50 g/mol. Its IUPAC name is N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID159938463
Molecular FormulaC21H31F2N3O
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC NameN-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCC(C)C)cc(C(C)(F)F)c1
InChIInChI=1S/C21H31F2N3O/c1-6-7-8-26(5)13-17-12-24-25-20(17)16-9-18(21(4,22)23)11-19(10-16)27-14-15(2)3/h9-12,15H,6-8,13-14H2,1-5H3,(H,24,25)
InChIKeyZVSYFTVSFAZRIK-UHFFFAOYSA-N
XLogP5.46
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N-[[5-[3-(1-ethoxy-2-methylpropan-2-yl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 160556264
N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 131982555
N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162125475
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
CID 159214851
N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152
N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine
CID 159811013
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159159895

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 159938463) is N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1cc(OCC(C)C)cc(C(C)(F)F)c1.
What is the InChIKey of N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is ZVSYFTVSFAZRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O/c1-6-7-8-26(5)13-17-12-24-25-20(17)16-9-18(21(4,22)23)11-19(10-16)27-14-15(2)3/h9-12,15H,6-8,13-14H2,1-5H3,(H,24,25).
What are the key properties of N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 379.50 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 159938463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).