2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate

C18H28FN3O6 — CID 145256883

IUPAC2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate
SMILESCCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC(C)=O)c1F
InChIInChI=1S/C18H28FN3O6/c1-8-18(6,7)28-16(25)22(15(24)27-17(3,4)5)13-11-20-21(14(13)19)9-10-26-12(2)23/h11H,8-10H2,1-7H3
InChIKeySGAWSXNCCAYMFY-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.65
Rot. Bonds6

About 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate

2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate (PubChem CID 145256883) has the molecular formula C18H28FN3O6 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate
PubChem CID145256883
Molecular FormulaC18H28FN3O6
Molecular Weight401.44 g/mol
Exact Mass401.20
IUPAC Name2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate
SMILESCCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC(C)=O)c1F
InChIInChI=1S/C18H28FN3O6/c1-8-18(6,7)28-16(25)22(15(24)27-17(3,4)5)13-11-20-21(14(13)19)9-10-26-12(2)23/h11H,8-10H2,1-7H3
InChIKeySGAWSXNCCAYMFY-UHFFFAOYSA-N
XLogP3.65
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate with MolForge

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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
2-[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoropyrazol-1-yl]ethyl acetate
CID 126593594
tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126593595
tert-butyl N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]carbamate
CID 176172971
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
Tert-butyl 4-morpholino-1H-pyrazole-1-carboxylate
CID 134398291
ethane;2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate;N-methylthiohydroxylamine;propane
CID 145256882
tert-butyl N-[5-fluoro-1-(2-hydroxyethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;methanamine
CID 145256896
Tert-butyl 3-fluoro-4-morpholin-4-ylpyrazole-1-carboxylate
CID 178534052

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate?
The IUPAC name of 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate (CID 145256883) is 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate is CCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(CCOC(C)=O)c1F.
What is the InChIKey of 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate?
The InChIKey is SGAWSXNCCAYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O6/c1-8-18(6,7)28-16(25)22(15(24)27-17(3,4)5)13-11-20-21(14(13)19)9-10-26-12(2)23/h11H,8-10H2,1-7H3.
What are the key properties of 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate?
2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate has a molecular weight of 401.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]ethyl acetate is sourced from PubChem (CID 145256883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).