ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate

C18H27F2N3O6 — CID 135374326

IUPACethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)n1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)n1
InChIInChI=1S/C18H27F2N3O6/c1-9-27-13(24)18(19,20)22-10-12(11(2)21-22)23(14(25)28-16(3,4)5)15(26)29-17(6,7)8/h10H,9H2,1-8H3
InChIKeyAECXVNBXIVERGU-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate

ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate (PubChem CID 135374326) has the molecular formula C18H27F2N3O6 and a molecular weight of 419.43 g/mol. Its IUPAC name is ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate
PubChem CID135374326
Molecular FormulaC18H27F2N3O6
Molecular Weight419.43 g/mol
Exact Mass419.19
IUPAC Nameethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)n1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)n1
InChIInChI=1S/C18H27F2N3O6/c1-9-27-13(24)18(19,20)22-10-12(11(2)21-22)23(14(25)28-16(3,4)5)15(26)29-17(6,7)8/h10H,9H2,1-8H3
InChIKeyAECXVNBXIVERGU-UHFFFAOYSA-N
XLogP3.98
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate
CID 126593594
Ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate
CID 135374366
Ethyl 2,2-difluoro-2-(3-methyl-4-nitropyrazol-1-yl)acetate
CID 135374410
Ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate
CID 135374428
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
CID 135374501
tert-butyl N-ethyl-N-[1-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 156046513
tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 170169811
2-[[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate
CID 174990264
Methyl 2-[methyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 43407617
Ethyl 2-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 61012911
Methyl 2-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 61383710
2-[2-Methoxyethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetic acid
CID 61537209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate (CID 135374326) is ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)n1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C)n1.
What is the InChIKey of ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate?
The InChIKey is AECXVNBXIVERGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O6/c1-9-27-13(24)18(19,20)22-10-12(11(2)21-22)23(14(25)28-16(3,4)5)15(26)29-17(6,7)8/h10H,9H2,1-8H3.
What are the key properties of ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate?
ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate has a molecular weight of 419.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate is sourced from PubChem (CID 135374326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).