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

C14H19F2N3O3 — CID 75428957

IUPAC3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H19F2N3O3/c1-8-11(9(2)19(17-8)14(15)16)7-12(20)18(10-3-4-10)6-5-13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)
InChIKeyFENATOZMLVVICJ-UHFFFAOYSA-N
MW315.32 g/mol
LogP1.90
Rot. Bonds7

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

3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 75428957) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
PubChem CID75428957
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H19F2N3O3/c1-8-11(9(2)19(17-8)14(15)16)7-12(20)18(10-3-4-10)6-5-13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)
InChIKeyFENATOZMLVVICJ-UHFFFAOYSA-N
XLogP1.90
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid (CID 75428957) is 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is FENATOZMLVVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-8-11(9(2)19(17-8)14(15)16)7-12(20)18(10-3-4-10)6-5-13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid?
3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 315.32 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 75428957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).