N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine

C17H22ClF3N4O — CID 122180641

IUPACN'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCC(C)Oc1c(Cl)cc(-c2cn[nH]c2CN(C)CCN)cc1C(F)(F)F
InChIInChI=1S/C17H22ClF3N4O/c1-10(2)26-16-13(17(19,20)21)6-11(7-14(16)18)12-8-23-24-15(12)9-25(3)5-4-22/h6-8,10H,4-5,9,22H2,1-3H3,(H,23,24)
InChIKeyYOCSLRCPVKLWMS-UHFFFAOYSA-N
MW390.84 g/mol
LogP3.93
Rot. Bonds7

About N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 122180641) has the molecular formula C17H22ClF3N4O and a molecular weight of 390.84 g/mol. Its IUPAC name is N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID122180641
Molecular FormulaC17H22ClF3N4O
Molecular Weight390.84 g/mol
Exact Mass390.14
IUPAC NameN'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCC(C)Oc1c(Cl)cc(-c2cn[nH]c2CN(C)CCN)cc1C(F)(F)F
InChIInChI=1S/C17H22ClF3N4O/c1-10(2)26-16-13(17(19,20)21)6-11(7-14(16)18)12-8-23-24-15(12)9-25(3)5-4-22/h6-8,10H,4-5,9,22H2,1-3H3,(H,23,24)
InChIKeyYOCSLRCPVKLWMS-UHFFFAOYSA-N
XLogP3.93
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3,5-dichloro-4-propan-2-yloxyphenyl)-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine
CID 144741643
N-[[4-[3-chloro-2-methyl-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylpropan-1-amine
CID 144721901
5-bromo-1-chloro-2-propan-2-yloxy-3-(trifluoromethyl)benzene
CID 164895327
N-[[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N-methylbutan-1-amine
CID 158321152
N'-[[4-[4-[2-[3-[[2-aminoethyl(methyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]cyclopropyl]phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine
CID 123315780
N'-methyl-N'-[(5-propyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 86301376
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
2-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2-fluoro-6-(trifluoromethyl)phenoxy]butan-1-ol
CID 159214851
N'-[[4-[4-[2-[[4-[4-(3-methoxypropoxy)-3-(trifluoromethyl)phenyl]-3-[[methyl-[2-(methylamino)ethyl]amino]methyl]pyrazol-1-yl]methoxy]ethoxy]-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 123221983
N'-methyl-N'-[(5-methyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 162144971
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N'-[[5-[3-[[4-[[2-aminoethyl(methyl)amino]methyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methoxy]-4-fluorophenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 123254009

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine (CID 122180641) is N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine is CC(C)Oc1c(Cl)cc(-c2cn[nH]c2CN(C)CCN)cc1C(F)(F)F.
What is the InChIKey of N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is YOCSLRCPVKLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N4O/c1-10(2)26-16-13(17(19,20)21)6-11(7-14(16)18)12-8-23-24-15(12)9-25(3)5-4-22/h6-8,10H,4-5,9,22H2,1-3H3,(H,23,24).
What are the key properties of N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 390.84 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[3-chloro-4-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 122180641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).