2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate

C17H26FN3O6 — CID 126593594

IUPAC2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H26FN3O6/c1-11(22)25-9-8-20-13(18)12(10-19-20)21(14(23)26-16(2,3)4)15(24)27-17(5,6)7/h10H,8-9H2,1-7H3
InChIKeyYMORWXQZEBNYME-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate

2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate (PubChem CID 126593594) has the molecular formula C17H26FN3O6 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate
PubChem CID126593594
Molecular FormulaC17H26FN3O6
Molecular Weight387.41 g/mol
Exact Mass387.18
IUPAC Name2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H26FN3O6/c1-11(22)25-9-8-20-13(18)12(10-19-20)21(14(23)26-16(2,3)4)15(24)27-17(5,6)7/h10H,8-9H2,1-7H3
InChIKeyYMORWXQZEBNYME-UHFFFAOYSA-N
XLogP3.26
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.26
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

tert-butyl N-[5-fluoro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126593591
2-(4-Amino-5-fluoropyrazol-1-yl)ethyl acetate
CID 126593592
tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126593595
Ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate
CID 135374326
tert-butyl N-[1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]carbamate
CID 176172942
tert-butyl N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]carbamate
CID 176172971
Ethyl 2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
CID 178084705
2-[5-Fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate
CID 145256883
tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]carbamate
CID 65142918
tert-butyl N-methyl-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]carbamate
CID 91117945
tert-butyl N-[1-(2-methoxyethyl)pyrazol-4-yl]-N-methylcarbamate
CID 91231060
Tert-butyl (2-hydroxyethyl)(1-methyl-1H-pyrazol-4-yl)carbamate
CID 131183667

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate (CID 126593594) is 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate is CC(=O)OCCn1ncc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1F.
What is the InChIKey of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate?
The InChIKey is YMORWXQZEBNYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O6/c1-11(22)25-9-8-20-13(18)12(10-19-20)21(14(23)26-16(2,3)4)15(24)27-17(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate?
2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate has a molecular weight of 387.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate is sourced from PubChem (CID 126593594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).