1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide

C20H26BrFN4O2 — CID 70909352

IUPAC1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1Br
InChIInChI=1S/C20H26BrFN4O2/c1-11(24-12(2)27)3-4-26-18(21)16(10-23-26)19(28)25-17-14-5-13-6-15(17)9-20(22,7-13)8-14/h3-4,10-11,13-15,17H,5-9H2,1-2H3,(H,24,27)(H,25,28)/b4-3+
InChIKeyHCOZCZOBZGOQHJ-ONEGZZNKSA-N
MW453.36 g/mol
LogP3.29
Rot. Bonds5

About 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide

1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide (PubChem CID 70909352) has the molecular formula C20H26BrFN4O2 and a molecular weight of 453.36 g/mol. Its IUPAC name is 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
PubChem CID70909352
Molecular FormulaC20H26BrFN4O2
Molecular Weight453.36 g/mol
Exact Mass452.12
IUPAC Name1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1Br
InChIInChI=1S/C20H26BrFN4O2/c1-11(24-12(2)27)3-4-26-18(21)16(10-23-26)19(28)25-17-14-5-13-6-15(17)9-20(22,7-13)8-14/h3-4,10-11,13-15,17H,5-9H2,1-2H3,(H,24,27)(H,25,28)/b4-3+
InChIKeyHCOZCZOBZGOQHJ-ONEGZZNKSA-N
XLogP3.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide (CID 70909352) is 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide is CC(=O)NC(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1Br.
What is the InChIKey of 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
The InChIKey is HCOZCZOBZGOQHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H26BrFN4O2/c1-11(24-12(2)27)3-4-26-18(21)16(10-23-26)19(28)25-17-14-5-13-6-15(17)9-20(22,7-13)8-14/h3-4,10-11,13-15,17H,5-9H2,1-2H3,(H,24,27)(H,25,28)/b4-3+.
What are the key properties of 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide?
1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide has a molecular weight of 453.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamidobut-1-enyl]-5-bromo-N-(5-fluoro-2-adamantyl)pyrazole-4-carboxamide is sourced from PubChem (CID 70909352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).