4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid

C16H18F3N3O3S — CID 139595989

IUPAC4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O3S/c1-8(2)6-9(15(24)25)12-11(4-5-26-12)20-14(23)10-7-22(3)21-13(10)16(17,18)19/h4-5,7-9H,6H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyLVRRGIXLLWBUEI-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.97
Rot. Bonds6

About 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid

4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid (PubChem CID 139595989) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid
PubChem CID139595989
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O3S/c1-8(2)6-9(15(24)25)12-11(4-5-26-12)20-14(23)10-7-22(3)21-13(10)16(17,18)19/h4-5,7-9H,6H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyLVRRGIXLLWBUEI-UHFFFAOYSA-N
XLogP3.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid (CID 139595989) is 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid is CC(C)CC(C(=O)O)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid?
The InChIKey is LVRRGIXLLWBUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c1-8(2)6-9(15(24)25)12-11(4-5-26-12)20-14(23)10-7-22(3)21-13(10)16(17,18)19/h4-5,7-9H,6H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid?
4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid has a molecular weight of 389.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid is sourced from PubChem (CID 139595989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).