4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C22H34F3N7O3 — CID 155953327

IUPAC4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)c(CNC(=O)c2nn(C)cc2CN2CCC(N(C)C)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N7O.C2HF3O2/c1-7-27-15(3)18(14(2)22-27)10-21-20(28)19-16(11-25(6)23-19)12-26-9-8-17(13-26)24(4)5;3-2(4,5)1(6)7/h11,17H,7-10,12-13H2,1-6H3,(H,21,28);(H,6,7)
InChIKeyWOWRMBWEVQLEJE-UHFFFAOYSA-N
MW501.55 g/mol
LogP1.95
Rot. Bonds7

About 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155953327) has the molecular formula C22H34F3N7O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155953327
Molecular FormulaC22H34F3N7O3
Molecular Weight501.55 g/mol
Exact Mass501.27
IUPAC Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCn1nc(C)c(CNC(=O)c2nn(C)cc2CN2CCC(N(C)C)C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N7O.C2HF3O2/c1-7-27-15(3)18(14(2)22-27)10-21-20(28)19-16(11-25(6)23-19)12-26-9-8-17(13-26)24(4)5;3-2(4,5)1(6)7/h11,17H,7-10,12-13H2,1-6H3,(H,21,28);(H,6,7)
InChIKeyWOWRMBWEVQLEJE-UHFFFAOYSA-N
XLogP1.95
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrazole-3-carboxamide
CID 154788525
4-[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95718523
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]oxolane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154886109
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 4305269
(3S)-3-ethoxy-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1-carboxamide
CID 95189549
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163337313
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 68690348
4-[(3-hydroxypyrrolidin-1-yl)methyl]-N-[(3-methoxy-4-pyridinyl)methyl]-1-methylpyrazole-3-carboxamide
CID 167826911
(3R)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126437226
1-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008847
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 71998677
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(6S)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methanamine
CID 129339074

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155953327) is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is CCn1nc(C)c(CNC(=O)c2nn(C)cc2CN2CCC(N(C)C)C2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WOWRMBWEVQLEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O.C2HF3O2/c1-7-27-15(3)18(14(2)22-27)10-21-20(28)19-16(11-25(6)23-19)12-26-9-8-17(13-26)24(4)5;3-2(4,5)1(6)7/h11,17H,7-10,12-13H2,1-6H3,(H,21,28);(H,6,7).
What are the key properties of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155953327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).