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

C15H21F2N3O3 — CID 119178447

IUPAC2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C15H21F2N3O3/c1-9-12(10(2)20(18-9)15(16)17)8-13(21)19-5-3-11(4-6-19)7-14(22)23/h11,15H,3-8H2,1-2H3,(H,22,23)
InChIKeyBXKJYZZNXDWNCU-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.15
Rot. Bonds5

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

2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 119178447) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID119178447
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C15H21F2N3O3/c1-9-12(10(2)20(18-9)15(16)17)8-13(21)19-5-3-11(4-6-19)7-14(22)23/h11,15H,3-8H2,1-2H3,(H,22,23)
InChIKeyBXKJYZZNXDWNCU-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid (CID 119178447) is 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is BXKJYZZNXDWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-9-12(10(2)20(18-9)15(16)17)8-13(21)19-5-3-11(4-6-19)7-14(22)23/h11,15H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 329.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).