1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide

C22H28BrFN4O2 — CID 163683063

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)N[C@H]2C3CC4CC5(F)CC2CC45C3)c1Br
InChIInChI=1S/C22H28BrFN4O2/c1-12(29)27-20(2,3)4-5-28-18(23)16(11-25-28)19(30)26-17-13-6-15-10-22(24)9-14(17)8-21(15,22)7-13/h4-5,11,13-15,17H,6-10H2,1-3H3,(H,26,30)(H,27,29)/b5-4+/t13?,14?,15?,17-,21?,22?/m0/s1
InChIKeyJMLLKMGSYJOSER-UVLQGGFMSA-N
MW479.39 g/mol
LogP3.68
Rot. Bonds5

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide (PubChem CID 163683063) has the molecular formula C22H28BrFN4O2 and a molecular weight of 479.39 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide
PubChem CID163683063
Molecular FormulaC22H28BrFN4O2
Molecular Weight479.39 g/mol
Exact Mass478.14
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)N[C@H]2C3CC4CC5(F)CC2CC45C3)c1Br
InChIInChI=1S/C22H28BrFN4O2/c1-12(29)27-20(2,3)4-5-28-18(23)16(11-25-28)19(30)26-17-13-6-15-10-22(24)9-14(17)8-21(15,22)7-13/h4-5,11,13-15,17H,6-10H2,1-3H3,(H,26,30)(H,27,29)/b5-4+/t13?,14?,15?,17-,21?,22?/m0/s1
InChIKeyJMLLKMGSYJOSER-UVLQGGFMSA-N
XLogP3.68
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide (CID 163683063) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)N[C@H]2C3CC4CC5(F)CC2CC45C3)c1Br.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide?
The InChIKey is JMLLKMGSYJOSER-UVLQGGFMSA-N. The full InChI is InChI=1S/C22H28BrFN4O2/c1-12(29)27-20(2,3)4-5-28-18(23)16(11-25-28)19(30)26-17-13-6-15-10-22(24)9-14(17)8-21(15,22)7-13/h4-5,11,13-15,17H,6-10H2,1-3H3,(H,26,30)(H,27,29)/b5-4+/t13?,14?,15?,17-,21?,22?/m0/s1.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide has a molecular weight of 479.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-5-bromo-N-[(11S)-3-fluoro-11-tetracyclo[5.3.1.03,9.05,9]undecanyl]pyrazole-4-carboxamide is sourced from PubChem (CID 163683063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).