methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate

C15H21F2N3O3 — CID 102562913

IUPACmethyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)Cc2c(C)nn(C(F)F)c2C)C1
InChIInChI=1S/C15H21F2N3O3/c1-8-12(9(2)20(19-8)15(16)17)7-13(21)18-11-5-4-10(6-11)14(22)23-3/h10-11,15H,4-7H2,1-3H3,(H,18,21)
InChIKeyKKQSDCCIRYPQQF-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.90
Rot. Bonds5

About methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate

methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate (PubChem CID 102562913) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate
PubChem CID102562913
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Namemethyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)Cc2c(C)nn(C(F)F)c2C)C1
InChIInChI=1S/C15H21F2N3O3/c1-8-12(9(2)20(19-8)15(16)17)7-13(21)18-11-5-4-10(6-11)14(22)23-3/h10-11,15H,4-7H2,1-3H3,(H,18,21)
InChIKeyKKQSDCCIRYPQQF-UHFFFAOYSA-N
XLogP1.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate (CID 102562913) is methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate is COC(=O)C1CCC(NC(=O)Cc2c(C)nn(C(F)F)c2C)C1.
What is the InChIKey of methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
The InChIKey is KKQSDCCIRYPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-8-12(9(2)20(19-8)15(16)17)7-13(21)18-11-5-4-10(6-11)14(22)23-3/h10-11,15H,4-7H2,1-3H3,(H,18,21).
What are the key properties of methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 102562913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).