4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid

C11H16F3N3O2 — CID 119998435

IUPAC4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-16(5-3-4-9(18)19)6-8-7-17(2)15-10(8)11(12,13)14/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyLSEDQPPAMWGIMQ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.74
Rot. Bonds6

About 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid

4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid (PubChem CID 119998435) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid
PubChem CID119998435
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-16(5-3-4-9(18)19)6-8-7-17(2)15-10(8)11(12,13)14/h7H,3-6H2,1-2H3,(H,18,19)
InChIKeyLSEDQPPAMWGIMQ-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-oxobutanoic acid
CID 841483
2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 119053479
2-(1-(difluoromethyl)-1H-pyrazol-4-yl)acetic acid
CID 121256130
2,2-difluoro-2-(1-methyl-1H-pyrazol-4-yl)acetic acid
CID 62394497
2-(1-ethyl-1H-pyrazol-4-yl)-2,2-difluoroacetic acid
CID 62394682
2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 86208017
2-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 119053475
2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 119055638
2-(5-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 154828514
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]propanoic acid
CID 155937641
4-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 86208018
3-[1-[[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]piperidin-4-yl]propanoic acid
CID 138003563

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid (CID 119998435) is 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid is CN(CCCC(=O)O)Cc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid?
The InChIKey is LSEDQPPAMWGIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-16(5-3-4-9(18)19)6-8-7-17(2)15-10(8)11(12,13)14/h7H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid?
4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid has a molecular weight of 279.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]butanoic acid is sourced from PubChem (CID 119998435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).