2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid

C15H22F3N3O3 — CID 120518218

IUPAC2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H22F3N3O3/c1-8(2)20(6-12(22)23)14(24)9(3)13-10(4)19-21(11(13)5)7-15(16,17)18/h8-9H,6-7H2,1-5H3,(H,22,23)
InChIKeyNLIIGTRPAVJUNM-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.49
Rot. Bonds6

About 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid

2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid (PubChem CID 120518218) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
PubChem CID120518218
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C15H22F3N3O3/c1-8(2)20(6-12(22)23)14(24)9(3)13-10(4)19-21(11(13)5)7-15(16,17)18/h8-9H,6-7H2,1-5H3,(H,22,23)
InChIKeyNLIIGTRPAVJUNM-UHFFFAOYSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid (CID 120518218) is 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is NLIIGTRPAVJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-8(2)20(6-12(22)23)14(24)9(3)13-10(4)19-21(11(13)5)7-15(16,17)18/h8-9H,6-7H2,1-5H3,(H,22,23).
What are the key properties of 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid?
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 349.35 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120518218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).