(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide

C12H18F3N5O2 — CID 86819579

IUPAC(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide
SMILESC[C@H](NC(=O)NCc1cn(C)nc1C(F)(F)F)C(=O)N(C)C
InChIInChI=1S/C12H18F3N5O2/c1-7(10(21)19(2)3)17-11(22)16-5-8-6-20(4)18-9(8)12(13,14)15/h6-7H,5H2,1-4H3,(H2,16,17,22)/t7-/m0/s1
InChIKeyKFICXCISWKMEPB-ZETCQYMHSA-N
MW321.30 g/mol
LogP0.71
Rot. Bonds4

About (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide

(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide (PubChem CID 86819579) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide
PubChem CID86819579
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Name(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide
SMILESC[C@H](NC(=O)NCc1cn(C)nc1C(F)(F)F)C(=O)N(C)C
InChIInChI=1S/C12H18F3N5O2/c1-7(10(21)19(2)3)17-11(22)16-5-8-6-20(4)18-9(8)12(13,14)15/h6-7H,5H2,1-4H3,(H2,16,17,22)/t7-/m0/s1
InChIKeyKFICXCISWKMEPB-ZETCQYMHSA-N
XLogP0.71
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 4121012
1-[3-(4-Methylpyrazol-1-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 72018136
1-[3-(1-Methylpyrazol-4-yl)propyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 72018138
2-methyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 177679702
2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
CID 177679799
N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
CID 50968875
(2S)-2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-3-methylbutanamide
CID 46992505
2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 56752689
1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71855102
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]glycinamide
CID 86285523
(5S)-5-tert-butyl-5-methyl-3-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]imidazolidine-2,4-dione
CID 99839672
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide
CID 138001505

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide (CID 86819579) is (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide is C[C@H](NC(=O)NCc1cn(C)nc1C(F)(F)F)C(=O)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide?
The InChIKey is KFICXCISWKMEPB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-7(10(21)19(2)3)17-11(22)16-5-8-6-20(4)18-9(8)12(13,14)15/h6-7H,5H2,1-4H3,(H2,16,17,22)/t7-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide?
(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide has a molecular weight of 321.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide is sourced from PubChem (CID 86819579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).