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

C15H21F2N3O3 — CID 99795496

IUPACcis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](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)/t10-,11+/m1/s1
InChIKeyKKQSDCCIRYPQQF-MNOVXSKESA-N
MW329.35 g/mol
LogP1.90
Rot. Bonds5

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

cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate (PubChem CID 99795496) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate
PubChem CID99795496
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Namecis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](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)/t10-,11+/m1/s1
InChIKeyKKQSDCCIRYPQQF-MNOVXSKESA-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 cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate (CID 99795496) is cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](NC(=O)Cc2c(C)nn(C(F)F)c2C)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
The InChIKey is KKQSDCCIRYPQQF-MNOVXSKESA-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)/t10-,11+/m1/s1.
What are the key properties of cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate?
cis-methyl (1R,3S)-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 cis-methyl (1R,3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 99795496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).