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

C21H31F2N3O2 — CID 159811013

IUPACN-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1n[nH]c(C)c1-c1cc(OCCOC)cc(C(C)(F)F)c1
InChIInChI=1S/C21H31F2N3O2/c1-6-7-8-26(4)14-19-20(15(2)24-25-19)16-11-17(21(3,22)23)13-18(12-16)28-10-9-27-5/h11-13H,6-10,14H2,1-5H3,(H,24,25)
InChIKeyBZVQRWHUCDPBSC-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.75
Rot. Bonds11

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

N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine (PubChem CID 159811013) has the molecular formula C21H31F2N3O2 and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine
PubChem CID159811013
Molecular FormulaC21H31F2N3O2
Molecular Weight395.49 g/mol
Exact Mass395.24
IUPAC NameN-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1n[nH]c(C)c1-c1cc(OCCOC)cc(C(C)(F)F)c1
InChIInChI=1S/C21H31F2N3O2/c1-6-7-8-26(4)14-19-20(15(2)24-25-19)16-11-17(21(3,22)23)13-18(12-16)28-10-9-27-5/h11-13H,6-10,14H2,1-5H3,(H,24,25)
InChIKeyBZVQRWHUCDPBSC-UHFFFAOYSA-N
XLogP4.75
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152
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-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
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-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
[3-[2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]ethoxy]phenyl]methanol;N-[[5-[3-(1-fluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;methane;N-methyl-N-[[5-[4-(2-phenylethoxy)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157463158
N'-[[3-[3-(1-methoxypropan-2-yloxy)-5-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 134288714
[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol
CID 90460282
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
2-[5-[[butyl(methyl)amino]methyl]-1H-pyrazol-4-yl]-3-fluoro-4-(3-methoxypropoxy)-6-(trifluoromethyl)benzonitrile;N-[[4-[2-chloro-3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-[[4-[2-fluoro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[4-[2-methyl-3-(2-methylpropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]butan-1-amine
CID 162015935
N,N'-dimethyl-N'-[[5-[3-(4-methylpentoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 131982555
N-[(4-ethylphenyl)methyl]-4-[3-(methoxymethyl)-5-methyl-1H-pyrazol-4-yl]-N-methylbenzamide
CID 122565465

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine (CID 159811013) is N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1n[nH]c(C)c1-c1cc(OCCOC)cc(C(C)(F)F)c1.
What is the InChIKey of N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is BZVQRWHUCDPBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O2/c1-6-7-8-26(4)14-19-20(15(2)24-25-19)16-11-17(21(3,22)23)13-18(12-16)28-10-9-27-5/h11-13H,6-10,14H2,1-5H3,(H,24,25).
What are the key properties of N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine?
N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 395.49 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1,1-difluoroethyl)-5-(2-methoxyethoxy)phenyl]-5-methyl-1H-pyrazol-3-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 159811013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).