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

C22H32ClF2N3O — CID 162125475

IUPACN-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCCC(C)C)c(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C22H32ClF2N3O/c1-6-7-9-28(5)14-17-13-26-27-21(17)16-11-18(22(4,24)25)20(23)19(12-16)29-10-8-15(2)3/h11-13,15H,6-10,14H2,1-5H3,(H,26,27)
InChIKeyNTEGDTNOIDMZGI-UHFFFAOYSA-N
MW427.97 g/mol
LogP6.50
Rot. Bonds11

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

N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (PubChem CID 162125475) has the molecular formula C22H32ClF2N3O and a molecular weight of 427.97 g/mol. Its IUPAC name is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
PubChem CID162125475
Molecular FormulaC22H32ClF2N3O
Molecular Weight427.97 g/mol
Exact Mass427.22
IUPAC NameN-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cn[nH]c1-c1cc(OCCC(C)C)c(Cl)c(C(C)(F)F)c1
InChIInChI=1S/C22H32ClF2N3O/c1-6-7-9-28(5)14-17-13-26-27-21(17)16-11-18(22(4,24)25)20(23)19(12-16)29-10-8-15(2)3/h11-13,15H,6-10,14H2,1-5H3,(H,26,27)
InChIKeyNTEGDTNOIDMZGI-UHFFFAOYSA-N
XLogP6.50
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N-[[5-[3-(1,1-difluoroethyl)-5-(2-methylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159938463
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
N-methyl-N-[[5-[4-[2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 158645742
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
CID 159214851
5-[3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-5-(trifluoromethyl)phenoxy]pentan-2-one
CID 158216691
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
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-[2-chloro-4-propoxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 85472893
N-[[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 118122182
N-methyl-5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-N-propan-2-ylpyridin-2-amine
CID 118122192

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine (CID 162125475) is N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1cn[nH]c1-c1cc(OCCC(C)C)c(Cl)c(C(C)(F)F)c1.
What is the InChIKey of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is NTEGDTNOIDMZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF2N3O/c1-6-7-9-28(5)14-17-13-26-27-21(17)16-11-18(22(4,24)25)20(23)19(12-16)29-10-8-15(2)3/h11-13,15H,6-10,14H2,1-5H3,(H,26,27).
What are the key properties of N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 427.97 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-chloro-3-(1,1-difluoroethyl)-5-(3-methylbutoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 162125475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).