methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C25H37FN4O4 — CID 90929046

IUPACmethyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1OCC(C)C
InChIInChI=1S/C25H37FN4O4/c1-15(2)14-34-22-19(13-27-30(22)7-6-24(3,4)29-23(32)33-5)21(31)28-20-17-8-16-9-18(20)12-25(26,10-16)11-17/h6-7,13,15-18,20H,8-12,14H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyZZAIGDMTUYUQGZ-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.17
Rot. Bonds8

About methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 90929046) has the molecular formula C25H37FN4O4 and a molecular weight of 476.59 g/mol. Its IUPAC name is methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID90929046
Molecular FormulaC25H37FN4O4
Molecular Weight476.59 g/mol
Exact Mass476.28
IUPAC Namemethyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1OCC(C)C
InChIInChI=1S/C25H37FN4O4/c1-15(2)14-34-22-19(13-27-30(22)7-6-24(3,4)29-23(32)33-5)21(31)28-20-17-8-16-9-18(20)12-25(26,10-16)11-17/h6-7,13,15-18,20H,8-12,14H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyZZAIGDMTUYUQGZ-UHFFFAOYSA-N
XLogP4.17
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 90929046) is methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)C=Cn1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1OCC(C)C.
What is the InChIKey of methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is ZZAIGDMTUYUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN4O4/c1-15(2)14-34-22-19(13-27-30(22)7-6-24(3,4)29-23(32)33-5)21(31)28-20-17-8-16-9-18(20)12-25(26,10-16)11-17/h6-7,13,15-18,20H,8-12,14H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 476.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[(5-fluoro-2-adamantyl)carbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 90929046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).