5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one

C18H26F3N5O — CID 169095640

IUPAC5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(=O)n(CC(C)C)c1
InChIInChI=1S/C18H26F3N5O/c1-12(2)9-26-11-13(7-15(17(26)27)18(19,20)21)16-14(8-23-24-16)10-25(4)6-5-22-3/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,23,24)
InChIKeyMKTYYJIWSIYBAP-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.56
Rot. Bonds8

About 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one

5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one (PubChem CID 169095640) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one
PubChem CID169095640
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(=O)n(CC(C)C)c1
InChIInChI=1S/C18H26F3N5O/c1-12(2)9-26-11-13(7-15(17(26)27)18(19,20)21)16-14(8-23-24-16)10-25(4)6-5-22-3/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,23,24)
InChIKeyMKTYYJIWSIYBAP-UHFFFAOYSA-N
XLogP2.56
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-dimethyl-N'-[[5-[(3E,5Z)-6-(2-methylpropylamino)-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 129210888
1-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,3a,6,7,8,10,11,11c-octahydroindazolo[4,5-f][2,7]naphthyridin-9-yl]ethanone
CID 155152022
N'-[[5-[(5Z)-6-fluoro-5-(3-methylbutylidene)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 163490722
1-[4-[5-[[(2E)-2-ethylidene-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pentyl]amino]-3a,7a-dihydro-1H-indazol-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 166867881
1-(2-methoxyethyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one
CID 169095652
1-(cyclopropylmethyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one
CID 169095660
1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one
CID 169095694
1-(cyclopentylmethyl)-5-fluoro-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]pyridin-2-one
CID 169095701
4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 75472285
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78960608
2-amino-3,3,3-trifluoro-2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 79811435
(4R)-4-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97337699

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one (CID 169095640) is 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one is CNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(=O)n(CC(C)C)c1.
What is the InChIKey of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is MKTYYJIWSIYBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-12(2)9-26-11-13(7-15(17(26)27)18(19,20)21)16-14(8-23-24-16)10-25(4)6-5-22-3/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,23,24).
What are the key properties of 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one?
5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 385.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-(2-methylpropyl)-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 169095640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).