N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C21H31F3N4O — CID 85472770

IUPACN,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OCCC(C)C)c(C(F)(F)F)c1C
InChIInChI=1S/C21H31F3N4O/c1-14(2)8-11-29-18-7-6-17(15(3)19(18)21(22,23)24)20-16(12-26-27-20)13-28(5)10-9-25-4/h6-7,12,14,25H,8-11,13H2,1-5H3,(H,26,27)
InChIKeyAZZLWOBZEVMVRO-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.48
Rot. Bonds10

About N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 85472770) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
PubChem CID85472770
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC NameN,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OCCC(C)C)c(C(F)(F)F)c1C
InChIInChI=1S/C21H31F3N4O/c1-14(2)8-11-29-18-7-6-17(15(3)19(18)21(22,23)24)20-16(12-26-27-20)13-28(5)10-9-25-4/h6-7,12,14,25H,8-11,13H2,1-5H3,(H,26,27)
InChIKeyAZZLWOBZEVMVRO-UHFFFAOYSA-N
XLogP4.48
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 85472770) is N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1ccc(OCCC(C)C)c(C(F)(F)F)c1C.
What is the InChIKey of N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is AZZLWOBZEVMVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O/c1-14(2)8-11-29-18-7-6-17(15(3)19(18)21(22,23)24)20-16(12-26-27-20)13-28(5)10-9-25-4/h6-7,12,14,25H,8-11,13H2,1-5H3,(H,26,27).
What are the key properties of N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 412.50 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[[5-[2-methyl-4-(3-methylbutoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 85472770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).