2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid

C13H17F2N3O3 — CID 119213672

IUPAC2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C13H17F2N3O3/c1-6-9(7(2)18(17-6)13(14)15)5-10(19)16-11(12(20)21)8-3-4-8/h8,11,13H,3-5H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyIDRGJMDVEIUEBH-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.42
Rot. Bonds6

About 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid

2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid (PubChem CID 119213672) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
PubChem CID119213672
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C13H17F2N3O3/c1-6-9(7(2)18(17-6)13(14)15)5-10(19)16-11(12(20)21)8-3-4-8/h8,11,13H,3-5H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyIDRGJMDVEIUEBH-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid (CID 119213672) is 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid is Cc1nn(C(F)F)c(C)c1CC(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid?
The InChIKey is IDRGJMDVEIUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-6-9(7(2)18(17-6)13(14)15)5-10(19)16-11(12(20)21)8-3-4-8/h8,11,13H,3-5H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid?
2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid has a molecular weight of 301.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 119213672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).